Molecule SMILES: N=C1CC2COCC2O1
Rotational constants A, B, C (GHz): 3.50385, 1.3501, 1.15679
Dipole moment mu (Debye): 2.2463
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1079.0714
Zero-point vibrational energy (Hartree): 0.150732
Internal energy at 0 K (Hartree): -439.113003
Internal energy at 298.15 K (Hartree): -439.105684
Enthalpy at 298.15 K (Hartree): -439.10474
Free energy at 298.15 K (Hartree): -439.145441
Heat capacity at 298.15 K (cal/mol K): 28.128
Atomization energy at 0 K (kcal/mol): -1767.626964555
Atomization energy at 298.15 K (kcal/mol): -1779.03194063
Atomization enthalpy at 298.15 K (kcal/mol): -1789.107852643
Atomization free energy at 298.15 K (kcal/mol): -1644.848553615