Molecule SMILES: O=CC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 2.21519, 1.58488, 1.22513
Dipole moment mu (Debye): 3.312
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1057.9446
Zero-point vibrational energy (Hartree): 0.124065
Internal energy at 0 K (Hartree): -400.780905
Internal energy at 298.15 K (Hartree): -400.772706
Enthalpy at 298.15 K (Hartree): -400.771762
Free energy at 298.15 K (Hartree): -400.814199
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1696.2509533501
Atomization energy at 298.15 K (kcal/mol): -1705.3272435261
Atomization enthalpy at 298.15 K (kcal/mol): -1714.217163529
Atomization free energy at 298.15 K (kcal/mol): -1587.636675558