Molecule SMILES: OCC12CC3N1CC23O
Rotational constants A, B, C (GHz): 2.76767, 1.40714, 1.36978
Dipole moment mu (Debye): 3.0543
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1036.6437
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -438.982783
Internal energy at 298.15 K (Hartree): -438.974681
Enthalpy at 298.15 K (Hartree): -438.973737
Free energy at 298.15 K (Hartree): -439.015265
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1685.912742575
Atomization energy at 298.15 K (kcal/mol): -1696.826379103
Atomization enthalpy at 298.15 K (kcal/mol): -1706.902291116
Atomization free energy at 298.15 K (kcal/mol): -1563.1619420311