Molecule SMILES: OCC12CC3NC1C3O2
Rotational constants A, B, C (GHz): 3.65236, 1.36839, 1.32591
Dipole moment mu (Debye): 1.0573
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1014.6906
Zero-point vibrational energy (Hartree): 0.149632
Internal energy at 0 K (Hartree): -439.022579
Internal energy at 298.15 K (Hartree): -439.015426
Enthalpy at 298.15 K (Hartree): -439.014481
Free energy at 298.15 K (Hartree): -439.054263
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1710.8850907391
Atomization energy at 298.15 K (kcal/mol): -1722.3942333081
Atomization enthalpy at 298.15 K (kcal/mol): -1732.469517812
Atomization free energy at 298.15 K (kcal/mol): -1587.6335380131