Molecule SMILES: COC(=O)c1cc[nH]n1
Rotational constants A, B, C (GHz): 4.68045, 1.06441, 0.87195
Dipole moment mu (Debye): 2.9535
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1267.6006
Zero-point vibrational energy (Hartree): 0.11413
Internal energy at 0 K (Hartree): -453.996301
Internal energy at 298.15 K (Hartree): -453.988213
Enthalpy at 298.15 K (Hartree): -453.987269
Free energy at 298.15 K (Hartree): -454.029765
Heat capacity at 298.15 K (cal/mol K): 28.518
Atomization energy at 0 K (kcal/mol): -1546.1338578071
Atomization energy at 298.15 K (kcal/mol): -1554.38999372
Atomization enthalpy at 298.15 K (kcal/mol): -1562.686917718
Atomization free energy at 298.15 K (kcal/mol): -1443.74760684