Molecule SMILES: C1NC1C1OC2CC2O1
Rotational constants A, B, C (GHz): 4.83617, 1.06863, 0.9675
Dipole moment mu (Debye): 1.0948
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1235.4953
Zero-point vibrational energy (Hartree): 0.14833
Internal energy at 0 K (Hartree): -439.026386
Internal energy at 298.15 K (Hartree): -439.018729
Enthalpy at 298.15 K (Hartree): -439.017785
Free energy at 298.15 K (Hartree): -439.059165
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1713.274017502
Atomization energy at 298.15 K (kcal/mol): -1724.466895535
Atomization enthalpy at 298.15 K (kcal/mol): -1734.542807548
Atomization free energy at 298.15 K (kcal/mol): -1590.709587131