Molecule SMILES: CC1(CC1)C1OC1C#N
Rotational constants A, B, C (GHz): 2.90726, 1.19553, 1.04481
Dipole moment mu (Debye): 3.7144
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1201.0237
Zero-point vibrational energy (Hartree): 0.146361
Internal energy at 0 K (Hartree): -401.924441
Internal energy at 298.15 K (Hartree): -401.915585
Enthalpy at 298.15 K (Hartree): -401.91464
Free energy at 298.15 K (Hartree): -401.958415
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1785.9784652601
Atomization energy at 298.15 K (kcal/mol): -1796.4195875111
Atomization enthalpy at 298.15 K (kcal/mol): -1806.494872015
Atomization free energy at 298.15 K (kcal/mol): -1664.4199318161