Molecule SMILES: c1nc(no1)COC=O
Rotational constants A, B, C (GHz): 4.72839, 0.92163, 0.81447
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1302.3276
Zero-point vibrational energy (Hartree): 0.089304
Internal energy at 0 K (Hartree): -489.893293
Internal energy at 298.15 K (Hartree): -489.885648
Enthalpy at 298.15 K (Hartree): -489.884704
Free energy at 298.15 K (Hartree): -489.927244
Heat capacity at 298.15 K (cal/mol K): 25.816
Atomization energy at 0 K (kcal/mol): -1345.1621778861
Atomization energy at 298.15 K (kcal/mol): -1351.9185672891
Atomization enthalpy at 298.15 K (kcal/mol): -1359.0294992771
Atomization free energy at 298.15 K (kcal/mol): -1256.1964619021