Molecule SMILES: O=C1C2CC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.38995, 1.27544, 1.15249
Dipole moment mu (Debye): 4.3919
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1055.4849
Zero-point vibrational energy (Hartree): 0.102097
Internal energy at 0 K (Hartree): -399.55388
Internal energy at 298.15 K (Hartree): -399.546909
Enthalpy at 298.15 K (Hartree): -399.545965
Free energy at 298.15 K (Hartree): -399.585547
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1554.1333425391
Atomization energy at 298.15 K (kcal/mol): -1562.2031082791
Atomization enthalpy at 298.15 K (kcal/mol): -1569.907036272
Atomization free energy at 298.15 K (kcal/mol): -1457.8690693761