Molecule SMILES: CC(=NO)C1(COC1)C
Rotational constants A, B, C (GHz): 2.72631, 1.11818, 1.01051
Dipole moment mu (Debye): 1.9253
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1278.2679
Zero-point vibrational energy (Hartree): 0.168307
Internal energy at 0 K (Hartree): -440.226297
Internal energy at 298.15 K (Hartree): -440.216303
Enthalpy at 298.15 K (Hartree): -440.215359
Free energy at 298.15 K (Hartree): -440.261639
Heat capacity at 298.15 K (cal/mol K): 36.131
Atomization energy at 0 K (kcal/mol): -1838.377349287
Atomization energy at 298.15 K (kcal/mol): -1849.880844275
Atomization enthalpy at 298.15 K (kcal/mol): -1861.142748298
Atomization free energy at 298.15 K (kcal/mol): -1704.050262711