Molecule SMILES: N=COC1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.80156, 0.95871, 0.92484
Dipole moment mu (Debye): 3.6043
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1288.1084
Zero-point vibrational energy (Hartree): 0.123489
Internal energy at 0 K (Hartree): -475.042598
Internal energy at 298.15 K (Hartree): -475.034238
Enthalpy at 298.15 K (Hartree): -475.033294
Free energy at 298.15 K (Hartree): -475.076871
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1587.113960561
Atomization energy at 298.15 K (kcal/mol): -1596.08796677
Atomization enthalpy at 298.15 K (kcal/mol): -1604.977886773
Atomization free energy at 298.15 K (kcal/mol): -1478.601966736