Molecule SMILES: COC1(CCCC1)C#N
Rotational constants A, B, C (GHz): 2.36256, 1.41001, 1.1504
Dipole moment mu (Debye): 3.4884
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1170.2474
Zero-point vibrational energy (Hartree): 0.171173
Internal energy at 0 K (Hartree): -403.169877
Internal energy at 298.15 K (Hartree): -403.160577
Enthalpy at 298.15 K (Hartree): -403.159633
Free energy at 298.15 K (Hartree): -403.204871
Heat capacity at 298.15 K (cal/mol K): 33.883
Atomization energy at 0 K (kcal/mol): -1939.6491442701
Atomization energy at 298.15 K (kcal/mol): -1951.5887580131
Atomization enthalpy at 298.15 K (kcal/mol): -1962.850662036
Atomization free energy at 298.15 K (kcal/mol): -1805.3597082341