Molecule SMILES: CC1C2CC1C2C(N)=O
Rotational constants A, B, C (GHz): 3.09304, 1.18753, 1.04772
Dipole moment mu (Debye): 3.2746
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1232.3587
Zero-point vibrational energy (Hartree): 0.171303
Internal energy at 0 K (Hartree): -403.131542
Internal energy at 298.15 K (Hartree): -403.122619
Enthalpy at 298.15 K (Hartree): -403.121675
Free energy at 298.15 K (Hartree): -403.165727
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1915.5935867551
Atomization energy at 298.15 K (kcal/mol): -1927.7697713911
Atomization enthalpy at 298.15 K (kcal/mol): -1939.031675414
Atomization free energy at 298.15 K (kcal/mol): -1780.7964959381