Molecule SMILES: N=COC1OCCC1=O
Rotational constants A, B, C (GHz): 2.94406, 1.16421, 0.94408
Dipole moment mu (Debye): 3.2381
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1238.4541
Zero-point vibrational energy (Hartree): 0.123592
Internal energy at 0 K (Hartree): -475.036271
Internal energy at 298.15 K (Hartree): -475.027776
Enthalpy at 298.15 K (Hartree): -475.026832
Free energy at 298.15 K (Hartree): -475.070888
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1583.1437111181
Atomization energy at 298.15 K (kcal/mol): -1592.033003612
Atomization enthalpy at 298.15 K (kcal/mol): -1600.922923615
Atomization free energy at 298.15 K (kcal/mol): -1474.847580389