Molecule SMILES: CC1CC11OCC11CN1
Rotational constants A, B, C (GHz): 2.87745, 1.31131, 1.13883
Dipole moment mu (Debye): 1.8017
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1175.7836
Zero-point vibrational energy (Hartree): 0.170003
Internal energy at 0 K (Hartree): -403.083821
Internal energy at 298.15 K (Hartree): -403.075029
Enthalpy at 298.15 K (Hartree): -403.074085
Free energy at 298.15 K (Hartree): -403.11733
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1885.6482297661
Atomization energy at 298.15 K (kcal/mol): -1897.906618081
Atomization enthalpy at 298.15 K (kcal/mol): -1909.168522104
Atomization free energy at 298.15 K (kcal/mol): -1750.426942865