Molecule SMILES: CN=COC12CC1OC2
Rotational constants A, B, C (GHz): 5.45893, 0.77603, 0.74305
Dipole moment mu (Debye): 2.3741
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1557.3313
Zero-point vibrational energy (Hartree): 0.14547
Internal energy at 0 K (Hartree): -439.021535
Internal energy at 298.15 K (Hartree): -439.012668
Enthalpy at 298.15 K (Hartree): -439.011724
Free energy at 298.15 K (Hartree): -439.056056
Heat capacity at 298.15 K (cal/mol K): 32.002
Atomization energy at 0 K (kcal/mol): -1710.229971343
Atomization energy at 298.15 K (kcal/mol): -1720.663563486
Atomization enthalpy at 298.15 K (kcal/mol): -1730.739475499
Atomization free energy at 298.15 K (kcal/mol): -1588.75866165