Molecule SMILES: OCC12NC1C1CC2C1
Rotational constants A, B, C (GHz): 3.23159, 1.38931, 1.25965
Dipole moment mu (Debye): 2.764
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1076.9046
Zero-point vibrational energy (Hartree): 0.17328
Internal energy at 0 K (Hartree): -403.087183
Internal energy at 298.15 K (Hartree): -403.079592
Enthalpy at 298.15 K (Hartree): -403.078647
Free energy at 298.15 K (Hartree): -403.119225
Heat capacity at 298.15 K (cal/mol K): 30.84
Atomization energy at 0 K (kcal/mol): -1887.757915024
Atomization energy at 298.15 K (kcal/mol): -1900.7699416481
Atomization enthalpy at 298.15 K (kcal/mol): -1912.031218162
Atomization free energy at 298.15 K (kcal/mol): -1751.61607242