Molecule SMILES: CC1(C)CC2CC12C=O
Rotational constants A, B, C (GHz): 2.46543, 1.4069, 1.20258
Dipole moment mu (Debye): 3.0458
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1154.9064
Zero-point vibrational energy (Hartree): 0.180977
Internal energy at 0 K (Hartree): -387.084445
Internal energy at 298.15 K (Hartree): -387.075296
Enthalpy at 298.15 K (Hartree): -387.074352
Free energy at 298.15 K (Hartree): -387.117728
Heat capacity at 298.15 K (cal/mol K): 35.363
Atomization energy at 0 K (kcal/mol): -2034.6439667261
Atomization energy at 298.15 K (kcal/mol): -2047.5675145811
Atomization enthalpy at 298.15 K (kcal/mol): -2059.422414609
Atomization free energy at 298.15 K (kcal/mol): -1892.9034888241