Molecule SMILES: COc1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.1175, 1.44874, 0.9953
Dipole moment mu (Debye): 1.2351
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0899
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1094.6986
Zero-point vibrational energy (Hartree): 0.090214
Internal energy at 0 K (Hartree): -486.068749
Internal energy at 298.15 K (Hartree): -486.061257
Enthalpy at 298.15 K (Hartree): -486.060313
Free energy at 298.15 K (Hartree): -486.101213
Heat capacity at 298.15 K (cal/mol K): 26.63
Atomization energy at 0 K (kcal/mol): -1294.3872871511
Atomization energy at 298.15 K (kcal/mol): -1301.239057922
Atomization enthalpy at 298.15 K (kcal/mol): -1308.34998991
Atomization free energy at 298.15 K (kcal/mol): -1204.128275118