Molecule SMILES: OC1C2OC(=N)CC12O
Rotational constants A, B, C (GHz): 2.60118, 1.54335, 1.28984
Dipole moment mu (Debye): 2.8421
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1012.1068
Zero-point vibrational energy (Hartree): 0.123461
Internal energy at 0 K (Hartree): -475.008221
Internal energy at 298.15 K (Hartree): -475.000014
Enthalpy at 298.15 K (Hartree): -474.99907
Free energy at 298.15 K (Hartree): -475.040856
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1565.542083668
Atomization energy at 298.15 K (kcal/mol): -1574.612098754
Atomization enthalpy at 298.15 K (kcal/mol): -1583.502018757
Atomization free energy at 298.15 K (kcal/mol): -1456.002230101