Molecule SMILES: OCC12CN1CC21CC1
Rotational constants A, B, C (GHz): 2.14053, 1.74067, 1.26393
Dipole moment mu (Debye): 1.6798
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1085.6965
Zero-point vibrational energy (Hartree): 0.171063
Internal energy at 0 K (Hartree): -403.080984
Internal energy at 298.15 K (Hartree): -403.072486
Enthalpy at 298.15 K (Hartree): -403.071542
Free energy at 298.15 K (Hartree): -403.114094
Heat capacity at 298.15 K (cal/mol K): 33.094
Atomization energy at 0 K (kcal/mol): -1883.867986733
Atomization energy at 298.15 K (kcal/mol): -1896.310862694
Atomization enthalpy at 298.15 K (kcal/mol): -1907.572766717
Atomization free energy at 298.15 K (kcal/mol): -1748.3963237411