Molecule SMILES: OC1C2COC(=N)C12O
Rotational constants A, B, C (GHz): 2.16079, 1.84192, 1.46061
Dipole moment mu (Debye): 2.3834
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 958.0213
Zero-point vibrational energy (Hartree): 0.124098
Internal energy at 0 K (Hartree): -475.013283
Internal energy at 298.15 K (Hartree): -475.005066
Enthalpy at 298.15 K (Hartree): -475.004122
Free energy at 298.15 K (Hartree): -475.045846
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1568.7185342261
Atomization energy at 298.15 K (kcal/mol): -1577.782274222
Atomization enthalpy at 298.15 K (kcal/mol): -1586.6721942251
Atomization free energy at 298.15 K (kcal/mol): -1459.133500011