Molecule SMILES: OC1CN=C2OCC12O
Rotational constants A, B, C (GHz): 2.31882, 1.73633, 1.60896
Dipole moment mu (Debye): 1.7074
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 927.5279
Zero-point vibrational energy (Hartree): 0.124261
Internal energy at 0 K (Hartree): -474.976957
Internal energy at 298.15 K (Hartree): -474.969143
Enthalpy at 298.15 K (Hartree): -474.968199
Free energy at 298.15 K (Hartree): -475.008898
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1545.9236422921
Atomization energy at 298.15 K (kcal/mol): -1555.240268415
Atomization enthalpy at 298.15 K (kcal/mol): -1564.130188418
Atomization free energy at 298.15 K (kcal/mol): -1435.948297479