Molecule SMILES: CC1C2C3N1C2C3=O
Rotational constants A, B, C (GHz): 6.84325, 1.51176, 1.45571
Dipole moment mu (Debye): 3.6514
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 870.3511
Zero-point vibrational energy (Hartree): 0.118683
Internal energy at 0 K (Hartree): -362.575774
Internal energy at 298.15 K (Hartree): -362.569251
Enthalpy at 298.15 K (Hartree): -362.568307
Free energy at 298.15 K (Hartree): -362.606275
Heat capacity at 298.15 K (cal/mol K): 25.16
Atomization energy at 0 K (kcal/mol): -1471.377455619
Atomization energy at 298.15 K (kcal/mol): -1480.6162706261
Atomization enthalpy at 298.15 K (kcal/mol): -1488.913822133
Atomization free energy at 298.15 K (kcal/mol): -1370.137663595