Molecule SMILES: N=C1OCC11CCC1
Rotational constants A, B, C (GHz): 3.75145, 1.7367, 1.47646
Dipole moment mu (Debye): 2.4983
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 901.4763
Zero-point vibrational energy (Hartree): 0.143371
Internal energy at 0 K (Hartree): -363.850733
Internal energy at 298.15 K (Hartree): -363.843522
Enthalpy at 298.15 K (Hartree): -363.842578
Free energy at 298.15 K (Hartree): -363.88245
Heat capacity at 298.15 K (cal/mol K): 27.141
Atomization energy at 0 K (kcal/mol): -1643.574082836
Atomization energy at 298.15 K (kcal/mol): -1654.158277139
Atomization enthalpy at 298.15 K (kcal/mol): -1663.641820656
Atomization free energy at 298.15 K (kcal/mol): -1529.726379984