Molecule SMILES: OC12CCC1C2NC=O
Rotational constants A, B, C (GHz): 2.52033, 1.47786, 1.22233
Dipole moment mu (Debye): 3.4119
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1077.8037
Zero-point vibrational energy (Hartree): 0.147615
Internal energy at 0 K (Hartree): -439.075482
Internal energy at 298.15 K (Hartree): -439.066965
Enthalpy at 298.15 K (Hartree): -439.066021
Free energy at 298.15 K (Hartree): -439.108877
Heat capacity at 298.15 K (cal/mol K): 32.119
Atomization energy at 0 K (kcal/mol): -1744.0821993661
Atomization energy at 298.15 K (kcal/mol): -1754.735419659
Atomization enthalpy at 298.15 K (kcal/mol): -1764.811331672
Atomization free energy at 298.15 K (kcal/mol): -1621.9043145391