Molecule SMILES: CC1C2C(CN12)OC=O
Rotational constants A, B, C (GHz): 4.63287, 0.83939, 0.81023
Dipole moment mu (Debye): 4.4287
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1440.0719
Zero-point vibrational energy (Hartree): 0.146506
Internal energy at 0 K (Hartree): -439.053455
Internal energy at 298.15 K (Hartree): -439.044795
Enthalpy at 298.15 K (Hartree): -439.043851
Free energy at 298.15 K (Hartree): -439.087767
Heat capacity at 298.15 K (cal/mol K): 31.36
Atomization energy at 0 K (kcal/mol): -1730.260058623
Atomization energy at 298.15 K (kcal/mol): -1740.8235451291
Atomization enthalpy at 298.15 K (kcal/mol): -1750.8994571421
Atomization free energy at 298.15 K (kcal/mol): -1608.657599549