Molecule SMILES: OC1CCC1OC=N
Rotational constants A, B, C (GHz): 3.70511, 1.4945, 1.20741
Dipole moment mu (Debye): 2.6141
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1015.0673
Zero-point vibrational energy (Hartree): 0.141814
Internal energy at 0 K (Hartree): -400.980367
Internal energy at 298.15 K (Hartree): -400.972248
Enthalpy at 298.15 K (Hartree): -400.971304
Free energy at 298.15 K (Hartree): -401.013633
Heat capacity at 298.15 K (cal/mol K): 29.402
Atomization energy at 0 K (kcal/mol): -1588.2447317791
Atomization energy at 298.15 K (kcal/mol): -1598.2585204011
Atomization enthalpy at 298.15 K (kcal/mol): -1607.742063918
Atomization free energy at 298.15 K (kcal/mol): -1475.1130166961