Molecule SMILES: CC(=NO)C1COC1
Rotational constants A, B, C (GHz): 4.18386, 1.28911, 1.08374
Dipole moment mu (Debye): 1.9621
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1091.0592
Zero-point vibrational energy (Hartree): 0.140538
Internal energy at 0 K (Hartree): -400.93522
Internal energy at 298.15 K (Hartree): -400.926487
Enthalpy at 298.15 K (Hartree): -400.925543
Free energy at 298.15 K (Hartree): -400.969886
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1559.914582956
Atomization energy at 298.15 K (kcal/mol): -1569.543081052
Atomization enthalpy at 298.15 K (kcal/mol): -1579.026624569
Atomization free energy at 298.15 K (kcal/mol): -1447.661380473