Molecule SMILES: CC1C2(C)C3CC3C12O
Rotational constants A, B, C (GHz): 1.83381, 1.65305, 1.55435
Dipole moment mu (Debye): 1.0458
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1092.3916
Zero-point vibrational energy (Hartree): 0.180608
Internal energy at 0 K (Hartree): -387.012809
Internal energy at 298.15 K (Hartree): -387.003498
Enthalpy at 298.15 K (Hartree): -387.002554
Free energy at 298.15 K (Hartree): -387.046081
Heat capacity at 298.15 K (cal/mol K): 36.234
Atomization energy at 0 K (kcal/mol): -1989.6917320021
Atomization energy at 298.15 K (kcal/mol): -2002.5136233991
Atomization enthalpy at 298.15 K (kcal/mol): -2014.368523427
Atomization free energy at 298.15 K (kcal/mol): -1847.9443515011