Molecule SMILES: O=CNCC1OC1C=O
Rotational constants A, B, C (GHz): 4.22597, 0.70347, 0.64954
Dipole moment mu (Debye): 2.8782
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1647.2965
Zero-point vibrational energy (Hartree): 0.122208
Internal energy at 0 K (Hartree): -475.025771
Internal energy at 298.15 K (Hartree): -475.016575
Enthalpy at 298.15 K (Hartree): -475.01563
Free energy at 298.15 K (Hartree): -475.061788
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1576.5548666181
Atomization energy at 298.15 K (kcal/mol): -1585.004275303
Atomization enthalpy at 298.15 K (kcal/mol): -1593.893567797
Atomization free energy at 298.15 K (kcal/mol): -1469.137248489