Molecule SMILES: OCC1COC(=N)C1=O
Rotational constants A, B, C (GHz): 3.08594, 1.29559, 0.94575
Dipole moment mu (Debye): 3.8982
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1179.8201
Zero-point vibrational energy (Hartree): 0.124852
Internal energy at 0 K (Hartree): -475.043349
Internal energy at 298.15 K (Hartree): -475.03518
Enthalpy at 298.15 K (Hartree): -475.034236
Free energy at 298.15 K (Hartree): -475.076704
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1587.5852198201
Atomization energy at 298.15 K (kcal/mol): -1596.6790802481
Atomization enthalpy at 298.15 K (kcal/mol): -1605.5690002511
Atomization free energy at 298.15 K (kcal/mol): -1478.497172733