Molecule SMILES: COC1(C)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.85487, 1.21497, 1.00403
Dipole moment mu (Debye): 4.4951
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1253.0626
Zero-point vibrational energy (Hartree): 0.168035
Internal energy at 0 K (Hartree): -403.149345
Internal energy at 298.15 K (Hartree): -403.139071
Enthalpy at 298.15 K (Hartree): -403.138126
Free energy at 298.15 K (Hartree): -403.184102
Heat capacity at 298.15 K (cal/mol K): 37.323
Atomization energy at 0 K (kcal/mol): -1926.765129482
Atomization energy at 298.15 K (kcal/mol): -1938.093549459
Atomization enthalpy at 298.15 K (kcal/mol): -1949.354825973
Atomization free energy at 298.15 K (kcal/mol): -1792.326973813