Molecule SMILES: CC1(CO)COC=NC1
Rotational constants A, B, C (GHz): 3.08597, 1.23565, 1.11519
Dipole moment mu (Debye): 2.844
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1161.6693
Zero-point vibrational energy (Hartree): 0.17141
Internal energy at 0 K (Hartree): -440.293613
Internal energy at 298.15 K (Hartree): -440.284521
Enthalpy at 298.15 K (Hartree): -440.283577
Free energy at 298.15 K (Hartree): -440.327109
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1880.6187451311
Atomization energy at 298.15 K (kcal/mol): -1892.688253237
Atomization enthalpy at 298.15 K (kcal/mol): -1903.95015726
Atomization free energy at 298.15 K (kcal/mol): -1745.133276941