Molecule SMILES: C1COCC(=CN1)C=O
Rotational constants A, B, C (GHz): 3.18422, 1.20114, 0.90303
Dipole moment mu (Debye): 6.1441
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1254.9229
Zero-point vibrational energy (Hartree): 0.149657
Internal energy at 0 K (Hartree): -439.101015
Internal energy at 298.15 K (Hartree): -439.092842
Enthalpy at 298.15 K (Hartree): -439.091898
Free energy at 298.15 K (Hartree): -439.134052
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1760.1043866631
Atomization energy at 298.15 K (kcal/mol): -1770.973470052
Atomization enthalpy at 298.15 K (kcal/mol): -1781.049382065
Atomization free energy at 298.15 K (kcal/mol): -1637.701853614