Molecule SMILES: CC12CC1C1(CC21)C=O
Rotational constants A, B, C (GHz): 3.49455, 1.17167, 1.13484
Dipole moment mu (Debye): 3.3436
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1168.9301
Zero-point vibrational energy (Hartree): 0.157806
Internal energy at 0 K (Hartree): -385.840416
Internal energy at 298.15 K (Hartree): -385.832051
Enthalpy at 298.15 K (Hartree): -385.831107
Free energy at 298.15 K (Hartree): -385.873056
Heat capacity at 298.15 K (cal/mol K): 32.568
Atomization energy at 0 K (kcal/mol): -1881.8561928791
Atomization energy at 298.15 K (kcal/mol): -1893.4946023021
Atomization enthalpy at 298.15 K (kcal/mol): -1904.16351032
Atomization free energy at 298.15 K (kcal/mol): -1753.0831884621