Molecule SMILES: OC1C(OC1=N)C1CO1
Rotational constants A, B, C (GHz): 3.00243, 1.24691, 1.02923
Dipole moment mu (Debye): 2.0519
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1160.4674
Zero-point vibrational energy (Hartree): 0.123153
Internal energy at 0 K (Hartree): -474.983487
Internal energy at 298.15 K (Hartree): -474.974993
Enthalpy at 298.15 K (Hartree): -474.974049
Free energy at 298.15 K (Hartree): -475.017387
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1550.0212760621
Atomization energy at 298.15 K (kcal/mol): -1558.911196065
Atomization enthalpy at 298.15 K (kcal/mol): -1567.801116068
Atomization free energy at 298.15 K (kcal/mol): -1441.27522138