Molecule SMILES: N=C1COCCN1C=O
Rotational constants A, B, C (GHz): 2.89024, 1.41831, 1.02214
Dipole moment mu (Debye): 4.3423
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1133.2607
Zero-point vibrational energy (Hartree): 0.137469
Internal energy at 0 K (Hartree): -455.161122
Internal energy at 298.15 K (Hartree): -455.153094
Enthalpy at 298.15 K (Hartree): -455.15215
Free energy at 298.15 K (Hartree): -455.194216
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1649.217898782
Atomization energy at 298.15 K (kcal/mol): -1659.288790723
Atomization enthalpy at 298.15 K (kcal/mol): -1668.771706731
Atomization free energy at 298.15 K (kcal/mol): -1533.228507713