Molecule SMILES: CC(=O)C1C2C=CCN12
Rotational constants A, B, C (GHz): 2.87138, 1.46134, 1.35725
Dipole moment mu (Debye): 1.0669
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1038.8268
Zero-point vibrational energy (Hartree): 0.146896
Internal energy at 0 K (Hartree): -401.937325
Internal energy at 298.15 K (Hartree): -401.929004
Enthalpy at 298.15 K (Hartree): -401.92806
Free energy at 298.15 K (Hartree): -401.970984
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1794.0632912161
Atomization energy at 298.15 K (kcal/mol): -1804.8401307821
Atomization enthalpy at 298.15 K (kcal/mol): -1814.916042795
Atomization free energy at 298.15 K (kcal/mol): -1672.307092437