Molecule SMILES: CC1CC=CC1(O)C#N
Rotational constants A, B, C (GHz): 2.29084, 1.54145, 1.22846
Dipole moment mu (Debye): 3.8109
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1092.4259
Zero-point vibrational energy (Hartree): 0.14706
Internal energy at 0 K (Hartree): -401.973376
Internal energy at 298.15 K (Hartree): -401.964495
Enthalpy at 298.15 K (Hartree): -401.963551
Free energy at 298.15 K (Hartree): -402.006647
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1816.685618175
Atomization energy at 298.15 K (kcal/mol): -1827.1110527011
Atomization enthalpy at 298.15 K (kcal/mol): -1837.186964714
Atomization free energy at 298.15 K (kcal/mol): -1694.6859459041