Molecule SMILES: CC1C2CC(CN12)C=O
Rotational constants A, B, C (GHz): 3.4756, 1.03792, 1.0119
Dipole moment mu (Debye): 2.3841
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1266.1994
Zero-point vibrational energy (Hartree): 0.171167
Internal energy at 0 K (Hartree): -403.140407
Internal energy at 298.15 K (Hartree): -403.13166
Enthalpy at 298.15 K (Hartree): -403.130715
Free energy at 298.15 K (Hartree): -403.174412
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1921.15645404
Atomization energy at 298.15 K (kcal/mol): -1933.4430802601
Atomization enthalpy at 298.15 K (kcal/mol): -1944.704356774
Atomization free energy at 298.15 K (kcal/mol): -1786.2464116031