Molecule SMILES: OC12CC=CC1C2C#N
Rotational constants A, B, C (GHz): 2.34899, 1.68624, 1.34249
Dipole moment mu (Debye): 3.1494
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 993.6493
Zero-point vibrational energy (Hartree): 0.124704
Internal energy at 0 K (Hartree): -400.756178
Internal energy at 298.15 K (Hartree): -400.748443
Enthalpy at 298.15 K (Hartree): -400.747498
Free energy at 298.15 K (Hartree): -400.788205
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1680.734538307
Atomization energy at 298.15 K (kcal/mol): -1690.1019926591
Atomization enthalpy at 298.15 K (kcal/mol): -1698.991285153
Atomization free energy at 298.15 K (kcal/mol): -1571.325206612