Molecule SMILES: OCC12CC(C1)C1CN21
Rotational constants A, B, C (GHz): 3.24609, 1.44482, 1.25312
Dipole moment mu (Debye): 0.7481
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1063.1067
Zero-point vibrational energy (Hartree): 0.172787
Internal energy at 0 K (Hartree): -403.085305
Internal energy at 298.15 K (Hartree): -403.077673
Enthalpy at 298.15 K (Hartree): -403.076729
Free energy at 298.15 K (Hartree): -403.117221
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1886.5794531221
Atomization energy at 298.15 K (kcal/mol): -1899.565751877
Atomization enthalpy at 298.15 K (kcal/mol): -1910.8276559
Atomization free energy at 298.15 K (kcal/mol): -1750.3585443841