Molecule SMILES: C1CN=COCC1=O
Rotational constants A, B, C (GHz): 3.53587, 1.99043, 1.36845
Dipole moment mu (Debye): 1.1782
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 862.567
Zero-point vibrational energy (Hartree): 0.119601
Internal energy at 0 K (Hartree): -399.810974
Internal energy at 298.15 K (Hartree): -399.803783
Enthalpy at 298.15 K (Hartree): -399.802839
Free energy at 298.15 K (Hartree): -399.843027
Heat capacity at 298.15 K (cal/mol K): 25.939
Atomization energy at 0 K (kcal/mol): -1482.291719656
Atomization energy at 298.15 K (kcal/mol): -1491.1107311421
Atomization enthalpy at 298.15 K (kcal/mol): -1499.408282649
Atomization free energy at 298.15 K (kcal/mol): -1381.7697979281