Molecule SMILES: OC1CCN(C=O)C=C1
Rotational constants A, B, C (GHz): 4.12808, 0.99873, 0.851
Dipole moment mu (Debye): 2.485
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1321.885
Zero-point vibrational energy (Hartree): 0.149266
Internal energy at 0 K (Hartree): -439.123834
Internal energy at 298.15 K (Hartree): -439.115598
Enthalpy at 298.15 K (Hartree): -439.114654
Free energy at 298.15 K (Hartree): -439.156762
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1774.423514534
Atomization energy at 298.15 K (kcal/mol): -1785.253064856
Atomization enthalpy at 298.15 K (kcal/mol): -1795.328976869
Atomization free energy at 298.15 K (kcal/mol): -1651.952583004