Molecule SMILES: COC1(CCC1)CC#N
Rotational constants A, B, C (GHz): 2.16966, 1.40074, 1.03701
Dipole moment mu (Debye): 4.6034
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1229.8081
Zero-point vibrational energy (Hartree): 0.169845
Internal energy at 0 K (Hartree): -403.146105
Internal energy at 298.15 K (Hartree): -403.136634
Enthalpy at 298.15 K (Hartree): -403.13569
Free energy at 298.15 K (Hartree): -403.180716
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1924.732000322
Atomization energy at 298.15 K (kcal/mol): -1936.564310026
Atomization enthalpy at 298.15 K (kcal/mol): -1947.826214049
Atomization free energy at 298.15 K (kcal/mol): -1790.202228339