Molecule SMILES: OC1COC11CN2CC12
Rotational constants A, B, C (GHz): 2.98889, 1.47656, 1.23871
Dipole moment mu (Debye): 3.7928
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1048.583
Zero-point vibrational energy (Hartree): 0.147461
Internal energy at 0 K (Hartree): -439.005969
Internal energy at 298.15 K (Hartree): -438.998017
Enthalpy at 298.15 K (Hartree): -438.997073
Free energy at 298.15 K (Hartree): -439.038595
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1700.4621662491
Atomization energy at 298.15 K (kcal/mol): -1711.469929127
Atomization enthalpy at 298.15 K (kcal/mol): -1721.54584114
Atomization free energy at 298.15 K (kcal/mol): -1577.801727001