Molecule SMILES: N=C1CCOC2CC2O1
Rotational constants A, B, C (GHz): 2.65441, 1.68744, 1.14748
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1063.3705
Zero-point vibrational energy (Hartree): 0.149006
Internal energy at 0 K (Hartree): -439.06478
Internal energy at 298.15 K (Hartree): -439.057169
Enthalpy at 298.15 K (Hartree): -439.056225
Free energy at 298.15 K (Hartree): -439.096979
Heat capacity at 298.15 K (cal/mol K): 29.774
Atomization energy at 0 K (kcal/mol): -1737.366598048
Atomization energy at 298.15 K (kcal/mol): -1748.588341495
Atomization enthalpy at 298.15 K (kcal/mol): -1758.664253508
Atomization free energy at 298.15 K (kcal/mol): -1614.438212457