Molecule SMILES: CC12CC1(O)C(C2)C=O
Rotational constants A, B, C (GHz): 2.85014, 1.30929, 1.11203
Dipole moment mu (Debye): 1.7103
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1160.2048
Zero-point vibrational energy (Hartree): 0.156721
Internal energy at 0 K (Hartree): -423.007902
Internal energy at 298.15 K (Hartree): -422.99866
Enthalpy at 298.15 K (Hartree): -422.997715
Free energy at 298.15 K (Hartree): -423.04185
Heat capacity at 298.15 K (cal/mol K): 34.351
Atomization energy at 0 K (kcal/mol): -1850.2793124901
Atomization energy at 298.15 K (kcal/mol): -1861.366769011
Atomization enthalpy at 298.15 K (kcal/mol): -1872.0350495201
Atomization free energy at 298.15 K (kcal/mol): -1722.071066173