Molecule SMILES: O=CC1CC(=O)C=CN1
Rotational constants A, B, C (GHz): 2.68754, 1.38543, 1.18258
Dipole moment mu (Debye): 4.2086
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1071.4824
Zero-point vibrational energy (Hartree): 0.125025
Internal energy at 0 K (Hartree): -437.927737
Internal energy at 298.15 K (Hartree): -437.919825
Enthalpy at 298.15 K (Hartree): -437.91888
Free energy at 298.15 K (Hartree): -437.960677
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1651.7135020751
Atomization energy at 298.15 K (kcal/mol): -1660.9692598251
Atomization enthalpy at 298.15 K (kcal/mol): -1669.858552319
Atomization free energy at 298.15 K (kcal/mol): -1542.621062425