Molecule SMILES: COC1(CCC1C)C#N
Rotational constants A, B, C (GHz): 2.01541, 1.39697, 1.26875
Dipole moment mu (Debye): 3.3886
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1176.2952
Zero-point vibrational energy (Hartree): 0.169369
Internal energy at 0 K (Hartree): -403.146778
Internal energy at 298.15 K (Hartree): -403.137027
Enthalpy at 298.15 K (Hartree): -403.136082
Free energy at 298.15 K (Hartree): -403.181219
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1925.1543138791
Atomization energy at 298.15 K (kcal/mol): -1936.8109210631
Atomization enthalpy at 298.15 K (kcal/mol): -1948.072197577
Atomization free energy at 298.15 K (kcal/mol): -1790.517865366