Molecule SMILES: CC1=CC2CCN2C1=O
Rotational constants A, B, C (GHz): 3.03218, 1.57566, 1.14157
Dipole moment mu (Debye): 3.8759
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1086.6797
Zero-point vibrational energy (Hartree): 0.149268
Internal energy at 0 K (Hartree): -401.983204
Internal energy at 298.15 K (Hartree): -401.975325
Enthalpy at 298.15 K (Hartree): -401.974381
Free energy at 298.15 K (Hartree): -402.015694
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1822.8527766271
Atomization energy at 298.15 K (kcal/mol): -1833.9069751711
Atomization enthalpy at 298.15 K (kcal/mol): -1843.982887184
Atomization free energy at 298.15 K (kcal/mol): -1700.3630198271