Molecule SMILES: CC1OC2CCC12C#N
Rotational constants A, B, C (GHz): 2.21511, 1.60123, 1.25647
Dipole moment mu (Debye): 3.2131
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1079.425
Zero-point vibrational energy (Hartree): 0.14764
Internal energy at 0 K (Hartree): -401.937395
Internal energy at 298.15 K (Hartree): -401.929061
Enthalpy at 298.15 K (Hartree): -401.928117
Free energy at 298.15 K (Hartree): -401.970558
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1794.107216846
Atomization energy at 298.15 K (kcal/mol): -1804.875898795
Atomization enthalpy at 298.15 K (kcal/mol): -1814.951810808
Atomization free energy at 298.15 K (kcal/mol): -1672.039773603