Molecule SMILES: OC12COC1CN1CC21
Rotational constants A, B, C (GHz): 2.48255, 1.83912, 1.578
Dipole moment mu (Debye): 1.0286
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 930.4472
Zero-point vibrational energy (Hartree): 0.149123
Internal energy at 0 K (Hartree): -439.03734
Internal energy at 298.15 K (Hartree): -439.030124
Enthalpy at 298.15 K (Hartree): -439.029179
Free energy at 298.15 K (Hartree): -439.068522
Heat capacity at 298.15 K (cal/mol K): 29.415
Atomization energy at 0 K (kcal/mol): -1720.147751088
Atomization energy at 298.15 K (kcal/mol): -1731.61736059
Atomization enthalpy at 298.15 K (kcal/mol): -1741.692645094
Atomization free energy at 298.15 K (kcal/mol): -1596.581188844