Molecule SMILES: COC(=O)c1cnc[nH]1
Rotational constants A, B, C (GHz): 4.61182, 1.07039, 0.87353
Dipole moment mu (Debye): 4.4446
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1259.4713
Zero-point vibrational energy (Hartree): 0.114262
Internal energy at 0 K (Hartree): -454.017893
Internal energy at 298.15 K (Hartree): -454.009803
Enthalpy at 298.15 K (Hartree): -454.008859
Free energy at 298.15 K (Hartree): -454.051284
Heat capacity at 298.15 K (cal/mol K): 28.443
Atomization energy at 0 K (kcal/mol): -1559.6830321351
Atomization energy at 298.15 K (kcal/mol): -1567.93791303
Atomization enthalpy at 298.15 K (kcal/mol): -1576.234837028
Atomization free energy at 298.15 K (kcal/mol): -1457.2509730111