Molecule SMILES: CC12CC3C(C13)C2CO
Rotational constants A, B, C (GHz): 2.57974, 1.39346, 1.14649
Dipole moment mu (Debye): 1.7379
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1166.4264
Zero-point vibrational energy (Hartree): 0.182642
Internal energy at 0 K (Hartree): -387.037098
Internal energy at 298.15 K (Hartree): -387.028498
Enthalpy at 298.15 K (Hartree): -387.027554
Free energy at 298.15 K (Hartree): -387.070193
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -2004.9332981031
Atomization energy at 298.15 K (kcal/mol): -2018.2013483991
Atomization enthalpy at 298.15 K (kcal/mol): -2030.056248427
Atomization free energy at 298.15 K (kcal/mol): -1863.0748485091