Molecule SMILES: CC1C2NC1C2=O
Rotational constants A, B, C (GHz): 6.59275, 2.09832, 1.98501
Dipole moment mu (Debye): 1.9433
Isotropic polarizability alpha (Bohr^3): 58.63
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 680.6404
Zero-point vibrational energy (Hartree): 0.114119
Internal energy at 0 K (Hartree): -324.520219
Internal energy at 298.15 K (Hartree): -324.514129
Enthalpy at 298.15 K (Hartree): -324.513185
Free energy at 298.15 K (Hartree): -324.54991
Heat capacity at 298.15 K (cal/mol K): 23.057
Atomization energy at 0 K (kcal/mol): -1340.364244072
Atomization energy at 298.15 K (kcal/mol): -1348.9855902231
Atomization enthalpy at 298.15 K (kcal/mol): -1356.690773234
Atomization free energy at 298.15 K (kcal/mol): -1247.743288163