Molecule SMILES: O=CC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 2.88039, 1.18828, 0.98221
Dipole moment mu (Debye): 4.9984
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1194.8857
Zero-point vibrational energy (Hartree): 0.124114
Internal energy at 0 K (Hartree): -400.746662
Internal energy at 298.15 K (Hartree): -400.738659
Enthalpy at 298.15 K (Hartree): -400.737715
Free energy at 298.15 K (Hartree): -400.779676
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1674.7631626631
Atomization energy at 298.15 K (kcal/mol): -1683.962444603
Atomization enthalpy at 298.15 K (kcal/mol): -1692.852364606
Atomization free energy at 298.15 K (kcal/mol): -1565.9731823511