Molecule SMILES: N=C1OCC11CO1
Rotational constants A, B, C (GHz): 4.58423, 2.75041, 1.96809
Dipole moment mu (Debye): 2.7418
Isotropic polarizability alpha (Bohr^3): 52.25
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 636.5598
Zero-point vibrational energy (Hartree): 0.090153
Internal energy at 0 K (Hartree): -360.476593
Internal energy at 298.15 K (Hartree): -360.470684
Enthalpy at 298.15 K (Hartree): -360.469739
Free energy at 298.15 K (Hartree): -360.506347
Heat capacity at 298.15 K (cal/mol K): 21.568
Atomization energy at 0 K (kcal/mol): -1176.655303589
Atomization energy at 298.15 K (kcal/mol): -1183.612495872
Atomization enthalpy at 298.15 K (kcal/mol): -1190.131059364
Atomization free energy at 298.15 K (kcal/mol): -1097.188818847