Molecule SMILES: CC1COC=NCC1=O
Rotational constants A, B, C (GHz): 2.46122, 1.59929, 1.03839
Dipole moment mu (Debye): 2.578
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1134.3672
Zero-point vibrational energy (Hartree): 0.147931
Internal energy at 0 K (Hartree): -439.107565
Internal energy at 298.15 K (Hartree): -439.099015
Enthalpy at 298.15 K (Hartree): -439.098071
Free energy at 298.15 K (Hartree): -439.141577
Heat capacity at 298.15 K (cal/mol K): 31.362
Atomization energy at 0 K (kcal/mol): -1764.2145706131
Atomization energy at 298.15 K (kcal/mol): -1774.847083109
Atomization enthalpy at 298.15 K (kcal/mol): -1784.922995122
Atomization free energy at 298.15 K (kcal/mol): -1642.423858839