Molecule SMILES: CC1OCCCC11CN1
Rotational constants A, B, C (GHz): 2.27759, 1.70075, 1.12796
Dipole moment mu (Debye): 0.6064
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1153.4085
Zero-point vibrational energy (Hartree): 0.196015
Internal energy at 0 K (Hartree): -404.336393
Internal energy at 298.15 K (Hartree): -404.327877
Enthalpy at 298.15 K (Hartree): -404.326933
Free energy at 298.15 K (Hartree): -404.369199
Heat capacity at 298.15 K (cal/mol K): 33.877
Atomization energy at 0 K (kcal/mol): -2043.7968130001
Atomization energy at 298.15 K (kcal/mol): -2058.005499287
Atomization enthalpy at 298.15 K (kcal/mol): -2070.45339532
Atomization free energy at 298.15 K (kcal/mol): -1894.7634255