Molecule SMILES: N=CN(CC1CO1)C=O
Rotational constants A, B, C (GHz): 2.43927, 1.15856, 0.8336
Dipole moment mu (Debye): 3.4069
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1343.8756
Zero-point vibrational energy (Hartree): 0.135393
Internal energy at 0 K (Hartree): -455.141432
Internal energy at 298.15 K (Hartree): -455.132365
Enthalpy at 298.15 K (Hartree): -455.131421
Free energy at 298.15 K (Hartree): -455.176631
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1636.862246572
Atomization energy at 298.15 K (kcal/mol): -1646.281156662
Atomization enthalpy at 298.15 K (kcal/mol): -1655.76407267
Atomization free energy at 298.15 K (kcal/mol): -1522.193761948