Molecule SMILES: OCC12NC1CC21CC1
Rotational constants A, B, C (GHz): 2.76598, 1.3646, 1.10564
Dipole moment mu (Debye): 2.3318
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1165.2403
Zero-point vibrational energy (Hartree): 0.171271
Internal energy at 0 K (Hartree): -403.078973
Internal energy at 298.15 K (Hartree): -403.070454
Enthalpy at 298.15 K (Hartree): -403.06951
Free energy at 298.15 K (Hartree): -403.111927
Heat capacity at 298.15 K (cal/mol K): 33.313
Atomization energy at 0 K (kcal/mol): -1882.606066134
Atomization energy at 298.15 K (kcal/mol): -1895.035764406
Atomization enthalpy at 298.15 K (kcal/mol): -1906.297668429
Atomization free energy at 298.15 K (kcal/mol): -1747.036511738