Molecule SMILES: COC(=O)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.7061, 1.05964, 0.86962
Dipole moment mu (Debye): 3.5474
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1269.4931
Zero-point vibrational energy (Hartree): 0.114113
Internal energy at 0 K (Hartree): -454.014868
Internal energy at 298.15 K (Hartree): -454.006784
Enthalpy at 298.15 K (Hartree): -454.005839
Free energy at 298.15 K (Hartree): -454.048282
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1557.7848174101
Atomization energy at 298.15 K (kcal/mol): -1566.043463359
Atomization enthalpy at 298.15 K (kcal/mol): -1574.339759848
Atomization free energy at 298.15 K (kcal/mol): -1455.367190993