Molecule SMILES: CC1COC1=NCC=O
Rotational constants A, B, C (GHz): 3.90848, 0.76625, 0.68513
Dipole moment mu (Debye): 4.8793
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1634.4746
Zero-point vibrational energy (Hartree): 0.145226
Internal energy at 0 K (Hartree): -439.08951
Internal energy at 298.15 K (Hartree): -439.079949
Enthalpy at 298.15 K (Hartree): -439.079005
Free energy at 298.15 K (Hartree): -439.125897
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1752.8848956181
Atomization energy at 298.15 K (kcal/mol): -1762.882996515
Atomization enthalpy at 298.15 K (kcal/mol): -1772.958908528
Atomization free energy at 298.15 K (kcal/mol): -1632.584517719