Molecule SMILES: c1[nH]nc(n1)COC=O
Rotational constants A, B, C (GHz): 4.57173, 0.9317, 0.82549
Dipole moment mu (Debye): 5.8753
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1310.7662
Zero-point vibrational energy (Hartree): 0.102606
Internal energy at 0 K (Hartree): -470.043921
Internal energy at 298.15 K (Hartree): -470.036134
Enthalpy at 298.15 K (Hartree): -470.03519
Free energy at 298.15 K (Hartree): -470.078008
Heat capacity at 298.15 K (cal/mol K): 26.719
Atomization energy at 0 K (kcal/mol): -1427.4116650431
Atomization energy at 298.15 K (kcal/mol): -1434.9675009121
Atomization enthalpy at 298.15 K (kcal/mol): -1442.671428905
Atomization free energy at 298.15 K (kcal/mol): -1331.7937261501