Molecule SMILES: O=CNC1COC1C=O
Rotational constants A, B, C (GHz): 2.71361, 1.18656, 0.90774
Dipole moment mu (Debye): 2.281
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1241.6535
Zero-point vibrational energy (Hartree): 0.123186
Internal energy at 0 K (Hartree): -475.025429
Internal energy at 298.15 K (Hartree): -475.016699
Enthalpy at 298.15 K (Hartree): -475.015755
Free energy at 298.15 K (Hartree): -475.060567
Heat capacity at 298.15 K (cal/mol K): 30.116
Atomization energy at 0 K (kcal/mol): -1576.34025854
Atomization energy at 298.15 K (kcal/mol): -1585.082086419
Atomization enthalpy at 298.15 K (kcal/mol): -1593.972006422
Atomization free energy at 298.15 K (kcal/mol): -1468.37106