Molecule SMILES: OC1(CCC=CC1)C#N
Rotational constants A, B, C (GHz): 2.26961, 1.48869, 1.38608
Dipole moment mu (Debye): 3.2096
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1054.8907
Zero-point vibrational energy (Hartree): 0.148429
Internal energy at 0 K (Hartree): -401.978313
Internal energy at 298.15 K (Hartree): -401.969957
Enthalpy at 298.15 K (Hartree): -401.969012
Free energy at 298.15 K (Hartree): -402.010936
Heat capacity at 298.15 K (cal/mol K): 32.256
Atomization energy at 0 K (kcal/mol): -1819.7836301081
Atomization energy at 298.15 K (kcal/mol): -1830.5385068591
Atomization enthalpy at 298.15 K (kcal/mol): -1840.613791363
Atomization free energy at 298.15 K (kcal/mol): -1697.3773320051