Molecule SMILES: O=CNC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.1046, 1.18297, 0.97692
Dipole moment mu (Debye): 3.246
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1164.2033
Zero-point vibrational energy (Hartree): 0.099842
Internal energy at 0 K (Hartree): -473.809264
Internal energy at 298.15 K (Hartree): -473.801373
Enthalpy at 298.15 K (Hartree): -473.800429
Free energy at 298.15 K (Hartree): -473.842792
Heat capacity at 298.15 K (cal/mol K): 28.051
Atomization energy at 0 K (kcal/mol): -1441.037395469
Atomization energy at 298.15 K (kcal/mol): -1448.528597911
Atomization enthalpy at 298.15 K (kcal/mol): -1456.232525904
Atomization free energy at 298.15 K (kcal/mol): -1345.428869211