Molecule SMILES: C1CC(=O)C(=C1C=O)N
Rotational constants A, B, C (GHz): 3.08513, 1.2496, 0.89932
Dipole moment mu (Debye): 2.1105
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1216.4936
Zero-point vibrational energy (Hartree): 0.123973
Internal energy at 0 K (Hartree): -437.948102
Internal energy at 298.15 K (Hartree): -437.939393
Enthalpy at 298.15 K (Hartree): -437.938449
Free energy at 298.15 K (Hartree): -437.981827
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1664.4927228601
Atomization energy at 298.15 K (kcal/mol): -1673.2483559371
Atomization enthalpy at 298.15 K (kcal/mol): -1682.13827594
Atomization free energy at 298.15 K (kcal/mol): -1555.892877775