Molecule SMILES: N=C1OCCC11CC1
Rotational constants A, B, C (GHz): 3.08755, 2.28471, 1.51517
Dipole moment mu (Debye): 2.9915
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 856.239
Zero-point vibrational energy (Hartree): 0.144272
Internal energy at 0 K (Hartree): -363.876223
Internal energy at 298.15 K (Hartree): -363.869219
Enthalpy at 298.15 K (Hartree): -363.868275
Free energy at 298.15 K (Hartree): -363.907443
Heat capacity at 298.15 K (cal/mol K): 27.057
Atomization energy at 0 K (kcal/mol): -1659.569287246
Atomization energy at 298.15 K (kcal/mol): -1670.283375912
Atomization enthalpy at 298.15 K (kcal/mol): -1679.766919429
Atomization free energy at 298.15 K (kcal/mol): -1545.409712421