Molecule SMILES: OC1C2(O)CNC12C=O
Rotational constants A, B, C (GHz): 2.24495, 1.42948, 1.27403
Dipole moment mu (Debye): 2.8489
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1062.6387
Zero-point vibrational energy (Hartree): 0.123197
Internal energy at 0 K (Hartree): -474.973322
Internal energy at 298.15 K (Hartree): -474.964973
Enthalpy at 298.15 K (Hartree): -474.964029
Free energy at 298.15 K (Hartree): -475.006155
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1543.642647077
Atomization energy at 298.15 K (kcal/mol): -1552.623555885
Atomization enthalpy at 298.15 K (kcal/mol): -1561.513475888
Atomization free energy at 298.15 K (kcal/mol): -1434.227040292