Molecule SMILES: CC1CN2C1C=CC2=O
Rotational constants A, B, C (GHz): 2.68723, 1.64064, 1.33703
Dipole moment mu (Debye): 4.3771
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1015.3991
Zero-point vibrational energy (Hartree): 0.149611
Internal energy at 0 K (Hartree): -401.975754
Internal energy at 298.15 K (Hartree): -401.968188
Enthalpy at 298.15 K (Hartree): -401.967244
Free energy at 298.15 K (Hartree): -402.007852
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1818.177834577
Atomization energy at 298.15 K (kcal/mol): -1829.4284434381
Atomization enthalpy at 298.15 K (kcal/mol): -1839.504355451
Atomization free energy at 298.15 K (kcal/mol): -1695.4420942491