Molecule SMILES: CC1C2C3(C)CC3C12O
Rotational constants A, B, C (GHz): 2.27677, 1.53592, 1.21976
Dipole moment mu (Debye): 1.0832
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1152.8506
Zero-point vibrational energy (Hartree): 0.180588
Internal energy at 0 K (Hartree): -387.013302
Internal energy at 298.15 K (Hartree): -387.004071
Enthalpy at 298.15 K (Hartree): -387.003127
Free energy at 298.15 K (Hartree): -387.046562
Heat capacity at 298.15 K (cal/mol K): 36.197
Atomization energy at 0 K (kcal/mol): -1990.0010939391
Atomization energy at 298.15 K (kcal/mol): -2002.8731860561
Atomization enthalpy at 298.15 K (kcal/mol): -2014.728086084
Atomization free energy at 298.15 K (kcal/mol): -1848.2461833301