Molecule SMILES: OCC1(COC=N1)C=O
Rotational constants A, B, C (GHz): 2.32554, 1.4771, 1.2199
Dipole moment mu (Debye): 2.5671
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1062.0351
Zero-point vibrational energy (Hartree): 0.123413
Internal energy at 0 K (Hartree): -475.031605
Internal energy at 298.15 K (Hartree): -475.022934
Enthalpy at 298.15 K (Hartree): -475.02199
Free energy at 298.15 K (Hartree): -475.065667
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1580.2157541241
Atomization energy at 298.15 K (kcal/mol): -1588.9946050341
Atomization enthalpy at 298.15 K (kcal/mol): -1597.8845250371
Atomization free energy at 298.15 K (kcal/mol): -1471.5713559