Molecule SMILES: OC12CC1CC(C2)C#N
Rotational constants A, B, C (GHz): 3.74625, 1.08352, 0.95584
Dipole moment mu (Debye): 4.4061
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1229.6887
Zero-point vibrational energy (Hartree): 0.14882
Internal energy at 0 K (Hartree): -401.963501
Internal energy at 298.15 K (Hartree): -401.955415
Enthalpy at 298.15 K (Hartree): -401.95447
Free energy at 298.15 K (Hartree): -401.995964
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1810.4889668001
Atomization energy at 298.15 K (kcal/mol): -1821.4132709811
Atomization enthalpy at 298.15 K (kcal/mol): -1831.488555485
Atomization free energy at 298.15 K (kcal/mol): -1687.982267257