Molecule SMILES: CC1C2C(CN12)C(C)=O
Rotational constants A, B, C (GHz): 3.62523, 1.04403, 0.96893
Dipole moment mu (Debye): 3.5798
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1311.1583
Zero-point vibrational energy (Hartree): 0.169353
Internal energy at 0 K (Hartree): -403.121826
Internal energy at 298.15 K (Hartree): -403.112533
Enthalpy at 298.15 K (Hartree): -403.111589
Free energy at 298.15 K (Hartree): -403.156543
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -1909.496709311
Atomization energy at 298.15 K (kcal/mol): -1921.440715617
Atomization enthalpy at 298.15 K (kcal/mol): -1932.70261964
Atomization free energy at 298.15 K (kcal/mol): -1775.0334532821