Molecule SMILES: OC12CNC1C2(O)C=O
Rotational constants A, B, C (GHz): 2.60678, 1.6713, 1.27092
Dipole moment mu (Debye): 2.9303
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 992.6914
Zero-point vibrational energy (Hartree): 0.123066
Internal energy at 0 K (Hartree): -474.972835
Internal energy at 298.15 K (Hartree): -474.964874
Enthalpy at 298.15 K (Hartree): -474.96393
Free energy at 298.15 K (Hartree): -475.00487
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1543.337050194
Atomization energy at 298.15 K (kcal/mol): -1552.561432494
Atomization enthalpy at 298.15 K (kcal/mol): -1561.451352497
Atomization free energy at 298.15 K (kcal/mol): -1433.420691227