Molecule SMILES: CC(=NO)C1C2COC12
Rotational constants A, B, C (GHz): 3.02158, 1.22244, 1.08866
Dipole moment mu (Debye): 1.4959
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1169.7561
Zero-point vibrational energy (Hartree): 0.145858
Internal energy at 0 K (Hartree): -438.994531
Internal energy at 298.15 K (Hartree): -438.985641
Enthalpy at 298.15 K (Hartree): -438.984697
Free energy at 298.15 K (Hartree): -439.029236
Heat capacity at 298.15 K (cal/mol K): 32.523
Atomization energy at 0 K (kcal/mol): -1693.284718307
Atomization energy at 298.15 K (kcal/mol): -1703.703877743
Atomization enthalpy at 298.15 K (kcal/mol): -1713.779789756
Atomization free energy at 298.15 K (kcal/mol): -1571.92887027