Molecule SMILES: OC1C2OCC12NC=O
Rotational constants A, B, C (GHz): 3.42247, 1.23171, 1.05849
Dipole moment mu (Debye): 2.8541
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1120.5554
Zero-point vibrational energy (Hartree): 0.123703
Internal energy at 0 K (Hartree): -474.985781
Internal energy at 298.15 K (Hartree): -474.977525
Enthalpy at 298.15 K (Hartree): -474.976581
Free energy at 298.15 K (Hartree): -475.019142
Heat capacity at 298.15 K (cal/mol K): 30.426
Atomization energy at 0 K (kcal/mol): -1551.4607817081
Atomization energy at 298.15 K (kcal/mol): -1560.500048853
Atomization enthalpy at 298.15 K (kcal/mol): -1569.389968856
Atomization free energy at 298.15 K (kcal/mol): -1442.376499675