Molecule SMILES: CC1(COC1)CCC#N
Rotational constants A, B, C (GHz): 3.42405, 0.81627, 0.7558
Dipole moment mu (Debye): 3.8265
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1535.1254
Zero-point vibrational energy (Hartree): 0.170078
Internal energy at 0 K (Hartree): -403.146222
Internal energy at 298.15 K (Hartree): -403.136608
Enthalpy at 298.15 K (Hartree): -403.135664
Free energy at 298.15 K (Hartree): -403.181806
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -1924.8054188751
Atomization energy at 298.15 K (kcal/mol): -1936.5479947921
Atomization enthalpy at 298.15 K (kcal/mol): -1947.809898815
Atomization free energy at 298.15 K (kcal/mol): -1790.8862131491