Molecule SMILES: COC1CC=CC1C#N
Rotational constants A, B, C (GHz): 1.99667, 1.72109, 1.02258
Dipole moment mu (Debye): 5.0139
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1176.1582
Zero-point vibrational energy (Hartree): 0.147581
Internal energy at 0 K (Hartree): -401.95998
Internal energy at 298.15 K (Hartree): -401.951247
Enthalpy at 298.15 K (Hartree): -401.950303
Free energy at 298.15 K (Hartree): -401.993867
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1808.279507611
Atomization energy at 298.15 K (kcal/mol): -1818.7978134691
Atomization enthalpy at 298.15 K (kcal/mol): -1828.873725482
Atomization free energy at 298.15 K (kcal/mol): -1686.6663808841