Molecule SMILES: OCC12OC1CC21CN1
Rotational constants A, B, C (GHz): 2.06573, 1.85035, 1.23649
Dipole moment mu (Debye): 1.4895
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1054.7967
Zero-point vibrational energy (Hartree): 0.147286
Internal energy at 0 K (Hartree): -439.006331
Internal energy at 298.15 K (Hartree): -438.998085
Enthalpy at 298.15 K (Hartree): -438.997141
Free energy at 298.15 K (Hartree): -439.039073
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1700.6893245071
Atomization energy at 298.15 K (kcal/mol): -1711.5125997391
Atomization enthalpy at 298.15 K (kcal/mol): -1721.588511752
Atomization free energy at 298.15 K (kcal/mol): -1578.101676303