Molecule SMILES: COC1CC1CCC#N
Rotational constants A, B, C (GHz): 3.11075, 0.75902, 0.65476
Dipole moment mu (Debye): 4.5296
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1704.8196
Zero-point vibrational energy (Hartree): 0.169713
Internal energy at 0 K (Hartree): -403.139701
Internal energy at 298.15 K (Hartree): -403.129819
Enthalpy at 298.15 K (Hartree): -403.128874
Free energy at 298.15 K (Hartree): -403.17551
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -1920.7134326861
Atomization energy at 298.15 K (kcal/mol): -1932.2878361911
Atomization enthalpy at 298.15 K (kcal/mol): -1943.549112705
Atomization free energy at 298.15 K (kcal/mol): -1786.935416485