Molecule SMILES: O=C1C2CC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.92356, 1.18492, 1.15467
Dipole moment mu (Debye): 2.0591
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1076.0927
Zero-point vibrational energy (Hartree): 0.126291
Internal energy at 0 K (Hartree): -400.767265
Internal energy at 298.15 K (Hartree): -400.760036
Enthalpy at 298.15 K (Hartree): -400.759091
Free energy at 298.15 K (Hartree): -400.799143
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1687.6917305901
Atomization energy at 298.15 K (kcal/mol): -1697.3767044961
Atomization enthalpy at 298.15 K (kcal/mol): -1706.26599699
Atomization free energy at 298.15 K (kcal/mol): -1578.188900054