Molecule SMILES: OC1CC1C1=CC=CN1
Rotational constants A, B, C (GHz): 3.73713, 1.12948, 1.02983
Dipole moment mu (Debye): 2.9126
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1199.8185
Zero-point vibrational energy (Hartree): 0.149007
Internal energy at 0 K (Hartree): -401.965047
Internal energy at 298.15 K (Hartree): -401.956926
Enthalpy at 298.15 K (Hartree): -401.955982
Free energy at 298.15 K (Hartree): -401.998456
Heat capacity at 298.15 K (cal/mol K): 31.434
Atomization energy at 0 K (kcal/mol): -1811.4590957141
Atomization energy at 298.15 K (kcal/mol): -1822.3614370801
Atomization enthalpy at 298.15 K (kcal/mol): -1832.437349093
Atomization free energy at 298.15 K (kcal/mol): -1689.546019685