Molecule SMILES: CC(=NO)CCOC
Rotational constants A, B, C (GHz): 5.65081, 0.78075, 0.74091
Dipole moment mu (Debye): 1.2366
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1551.0238
Zero-point vibrational energy (Hartree): 0.162185
Internal energy at 0 K (Hartree): -402.152054
Internal energy at 298.15 K (Hartree): -402.141941
Enthalpy at 298.15 K (Hartree): -402.140996
Free energy at 298.15 K (Hartree): -402.188143
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1695.6372495481
Atomization energy at 298.15 K (kcal/mol): -1706.1768907121
Atomization enthalpy at 298.15 K (kcal/mol): -1716.84579873
Atomization free energy at 298.15 K (kcal/mol): -1570.9060306001