Molecule SMILES: OCC12CC1N1CC1C2
Rotational constants A, B, C (GHz): 3.80282, 1.2096, 1.0867
Dipole moment mu (Debye): 1.3918
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1164.4322
Zero-point vibrational energy (Hartree): 0.172203
Internal energy at 0 K (Hartree): -403.100195
Internal energy at 298.15 K (Hartree): -403.092117
Enthalpy at 298.15 K (Hartree): -403.091173
Free energy at 298.15 K (Hartree): -403.132742
Heat capacity at 298.15 K (cal/mol K): 31.953
Atomization energy at 0 K (kcal/mol): -1895.923062132
Atomization energy at 298.15 K (kcal/mol): -1908.629491873
Atomization enthalpy at 298.15 K (kcal/mol): -1919.891395896
Atomization free energy at 298.15 K (kcal/mol): -1760.0981115731