Molecule SMILES: CC1C2C(CN12)C=O
Rotational constants A, B, C (GHz): 4.93314, 1.27723, 1.22784
Dipole moment mu (Debye): 2.4009
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1027.1538
Zero-point vibrational energy (Hartree): 0.141722
Internal energy at 0 K (Hartree): -363.821011
Internal energy at 298.15 K (Hartree): -363.813352
Enthalpy at 298.15 K (Hartree): -363.812408
Free energy at 298.15 K (Hartree): -363.85325
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1624.9232603381
Atomization energy at 298.15 K (kcal/mol): -1635.2263306091
Atomization enthalpy at 298.15 K (kcal/mol): -1644.709874126
Atomization free energy at 298.15 K (kcal/mol): -1511.4031171841