Molecule SMILES: CC12OC1C1(CC21)C#N
Rotational constants A, B, C (GHz): 3.60196, 1.20468, 1.15126
Dipole moment mu (Debye): 3.8756
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1108.2395
Zero-point vibrational energy (Hartree): 0.12316
Internal energy at 0 K (Hartree): -400.695161
Internal energy at 298.15 K (Hartree): -400.68733
Enthalpy at 298.15 K (Hartree): -400.686386
Free energy at 298.15 K (Hartree): -400.727334
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1642.4458216541
Atomization energy at 298.15 K (kcal/mol): -1651.753035142
Atomization enthalpy at 298.15 K (kcal/mol): -1660.642955145
Atomization free energy at 298.15 K (kcal/mol): -1533.128106273