Molecule SMILES: OC12C3C1N1C2C3C1=O
Rotational constants A, B, C (GHz): 5.14551, 1.38082, 1.34381
Dipole moment mu (Debye): 3.2013
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 919.169
Zero-point vibrational energy (Hartree): 0.101296
Internal energy at 0 K (Hartree): -436.597187
Internal energy at 298.15 K (Hartree): -436.590796
Enthalpy at 298.15 K (Hartree): -436.589852
Free energy at 298.15 K (Hartree): -436.627776
Heat capacity at 298.15 K (cal/mol K): 25.87
Atomization energy at 0 K (kcal/mol): -1444.6330220391
Atomization energy at 298.15 K (kcal/mol): -1453.0661154901
Atomization enthalpy at 298.15 K (kcal/mol): -1460.770043483
Atomization free energy at 298.15 K (kcal/mol): -1347.436270502