Molecule SMILES: CC1OCC(=NO)C1C
Rotational constants A, B, C (GHz): 3.1796, 1.1417, 0.93329
Dipole moment mu (Debye): 0.9588
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1296.2147
Zero-point vibrational energy (Hartree): 0.169662
Internal energy at 0 K (Hartree): -440.257724
Internal energy at 298.15 K (Hartree): -440.248327
Enthalpy at 298.15 K (Hartree): -440.247383
Free energy at 298.15 K (Hartree): -440.291694
Heat capacity at 298.15 K (cal/mol K): 35.253
Atomization energy at 0 K (kcal/mol): -1858.09807463
Atomization energy at 298.15 K (kcal/mol): -1869.976192491
Atomization enthalpy at 298.15 K (kcal/mol): -1881.238096514
Atomization free energy at 298.15 K (kcal/mol): -1722.9100457061