Molecule SMILES: OC12CCC1NC2=O
Rotational constants A, B, C (GHz): 3.01965, 2.23832, 1.71208
Dipole moment mu (Debye): 3.1382
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 794.6251
Zero-point vibrational energy (Hartree): 0.119273
Internal energy at 0 K (Hartree): -399.802004
Internal energy at 298.15 K (Hartree): -399.794847
Enthalpy at 298.15 K (Hartree): -399.793903
Free energy at 298.15 K (Hartree): -399.833243
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1476.6629639261
Atomization energy at 298.15 K (kcal/mol): -1485.503310718
Atomization enthalpy at 298.15 K (kcal/mol): -1493.800862225
Atomization free energy at 298.15 K (kcal/mol): -1375.630249872