Molecule SMILES: CC12C3CC=C1CN23
Rotational constants A, B, C (GHz): 3.36068, 2.4224, 2.01785
Dipole moment mu (Debye): 0.7808
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 762.526
Zero-point vibrational energy (Hartree): 0.142514
Internal energy at 0 K (Hartree): -326.610451
Internal energy at 298.15 K (Hartree): -326.603766
Enthalpy at 298.15 K (Hartree): -326.602822
Free energy at 298.15 K (Hartree): -326.640718
Heat capacity at 298.15 K (cal/mol K): 26.882
Atomization energy at 0 K (kcal/mol): -1629.4708180611
Atomization energy at 298.15 K (kcal/mol): -1640.3857096071
Atomization enthalpy at 298.15 K (kcal/mol): -1649.869253124
Atomization free energy at 298.15 K (kcal/mol): -1514.9692508311