Molecule SMILES: O=CC1CN(C=O)C=C1
Rotational constants A, B, C (GHz): 3.69792, 1.03329, 0.91432
Dipole moment mu (Debye): 3.8562
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1255.5388
Zero-point vibrational energy (Hartree): 0.124236
Internal energy at 0 K (Hartree): -437.926073
Internal energy at 298.15 K (Hartree): -437.917838
Enthalpy at 298.15 K (Hartree): -437.916894
Free energy at 298.15 K (Hartree): -437.959998
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -1650.669327099
Atomization energy at 298.15 K (kcal/mol): -1659.7223994421
Atomization enthalpy at 298.15 K (kcal/mol): -1668.612319445
Atomization free energy at 298.15 K (kcal/mol): -1542.194983814