Molecule SMILES: C1C=CC(=O)C=CN1
Rotational constants A, B, C (GHz): 3.58725, 1.99986, 1.342
Dipole moment mu (Debye): 5.7965
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 877.6563
Zero-point vibrational energy (Hartree): 0.121458
Internal energy at 0 K (Hartree): -362.687404
Internal energy at 298.15 K (Hartree): -362.680502
Enthalpy at 298.15 K (Hartree): -362.679558
Free energy at 298.15 K (Hartree): -362.718543
Heat capacity at 298.15 K (cal/mol K): 26.123
Atomization energy at 0 K (kcal/mol): -1541.4262852891
Atomization energy at 298.15 K (kcal/mol): -1550.4272743851
Atomization enthalpy at 298.15 K (kcal/mol): -1558.724825892
Atomization free energy at 298.15 K (kcal/mol): -1440.586844007