Molecule SMILES: N=C1CC2OC2CO1
Rotational constants A, B, C (GHz): 4.32448, 1.8771, 1.42877
Dipole moment mu (Debye): 2.1331
Isotropic polarizability alpha (Bohr^3): 61.54
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 839.9086
Zero-point vibrational energy (Hartree): 0.120563
Internal energy at 0 K (Hartree): -399.790208
Internal energy at 298.15 K (Hartree): -399.783703
Enthalpy at 298.15 K (Hartree): -399.782759
Free energy at 298.15 K (Hartree): -399.821035
Heat capacity at 298.15 K (cal/mol K): 24.931
Atomization energy at 0 K (kcal/mol): -1469.260867762
Atomization energy at 298.15 K (kcal/mol): -1478.510350422
Atomization enthalpy at 298.15 K (kcal/mol): -1486.807901929
Atomization free energy at 298.15 K (kcal/mol): -1367.96962