Molecule SMILES: OCC12C3C1C1CC3N21
Rotational constants A, B, C (GHz): 4.08702, 1.3681, 1.29531
Dipole moment mu (Debye): 2.3088
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1023.5657
Zero-point vibrational energy (Hartree): 0.149351
Internal energy at 0 K (Hartree): -401.852592
Internal energy at 298.15 K (Hartree): -401.84551
Enthalpy at 298.15 K (Hartree): -401.844566
Free energy at 298.15 K (Hartree): -401.884333
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1740.8925711191
Atomization energy at 298.15 K (kcal/mol): -1752.446894336
Atomization enthalpy at 298.15 K (kcal/mol): -1762.522806349
Atomization free energy at 298.15 K (kcal/mol): -1617.9328100781