Molecule SMILES: CC1COC2=NON=C12
Rotational constants A, B, C (GHz): 3.07273, 1.64877, 1.13009
Dipole moment mu (Debye): 5.2604
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1025.2504
Zero-point vibrational energy (Hartree): 0.113736
Internal energy at 0 K (Hartree): -453.897199
Internal energy at 298.15 K (Hartree): -453.890006
Enthalpy at 298.15 K (Hartree): -453.889062
Free energy at 298.15 K (Hartree): -453.929319
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1483.946460889
Atomization energy at 298.15 K (kcal/mol): -1492.764217357
Atomization enthalpy at 298.15 K (kcal/mol): -1501.061141355
Atomization free energy at 298.15 K (kcal/mol): -1380.716837826