Molecule SMILES: N=C1OCC2OC2C1=O
Rotational constants A, B, C (GHz): 2.55312, 1.86721, 1.2752
Dipole moment mu (Debye): 4.9162
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0725
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 951.387
Zero-point vibrational energy (Hartree): 0.101315
Internal energy at 0 K (Hartree): -473.815291
Internal energy at 298.15 K (Hartree): -473.808097
Enthalpy at 298.15 K (Hartree): -473.807153
Free energy at 298.15 K (Hartree): -473.84734
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1444.8193922121
Atomization energy at 298.15 K (kcal/mol): -1452.747968427
Atomization enthalpy at 298.15 K (kcal/mol): -1460.45189642
Atomization free energy at 298.15 K (kcal/mol): -1348.282780143