Molecule SMILES: OCC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.00705, 1.82114, 1.56492
Dipole moment mu (Debye): 2.9541
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 856.9468
Zero-point vibrational energy (Hartree): 0.142599
Internal energy at 0 K (Hartree): -363.751952
Internal energy at 298.15 K (Hartree): -363.744946
Enthalpy at 298.15 K (Hartree): -363.744002
Free energy at 298.15 K (Hartree): -363.783228
Heat capacity at 298.15 K (cal/mol K): 26.994
Atomization energy at 0 K (kcal/mol): -1581.5881163071
Atomization energy at 298.15 K (kcal/mol): -1592.300949955
Atomization enthalpy at 298.15 K (kcal/mol): -1601.784493472
Atomization free energy at 298.15 K (kcal/mol): -1467.4636819861