Molecule SMILES: COC(=O)c1ccon1
Rotational constants A, B, C (GHz): 4.72903, 1.05798, 0.86929
Dipole moment mu (Debye): 1.0155
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1254.0119
Zero-point vibrational energy (Hartree): 0.100767
Internal energy at 0 K (Hartree): -473.842224
Internal energy at 298.15 K (Hartree): -473.83424
Enthalpy at 298.15 K (Hartree): -473.833296
Free energy at 298.15 K (Hartree): -473.875784
Heat capacity at 298.15 K (cal/mol K): 27.625
Atomization energy at 0 K (kcal/mol): -1461.720092109
Atomization energy at 298.15 K (kcal/mol): -1469.152936214
Atomization enthalpy at 298.15 K (kcal/mol): -1476.8568642071
Atomization free energy at 298.15 K (kcal/mol): -1366.131646139