Molecule SMILES: CC1OC=NCC1C=O
Rotational constants A, B, C (GHz): 2.29934, 1.60393, 1.17447
Dipole moment mu (Debye): 2.0419
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1088.3908
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -439.108825
Internal energy at 298.15 K (Hartree): -439.100184
Enthalpy at 298.15 K (Hartree): -439.09924
Free energy at 298.15 K (Hartree): -439.142739
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1765.0052319531
Atomization energy at 298.15 K (kcal/mol): -1775.58064113
Atomization enthalpy at 298.15 K (kcal/mol): -1785.656553143
Atomization free energy at 298.15 K (kcal/mol): -1643.1530242971