Molecule SMILES: C(C(=O)n1nnnn1)O
Rotational constants A, B, C (GHz): 4.74343, 1.08779, 0.88974
Dipole moment mu (Debye): 4.5407
Isotropic polarizability alpha (Bohr^3): 57.84
HOMO energy (Hartree): -0.3121
LUMO energy (Hartree): -0.1024
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1176.2373
Zero-point vibrational energy (Hartree): 0.075729
Internal energy at 0 K (Hartree): -502.064023
Internal energy at 298.15 K (Hartree): -502.056082
Enthalpy at 298.15 K (Hartree): -502.055138
Free energy at 298.15 K (Hartree): -502.097585
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1142.817508273
Atomization energy at 298.15 K (kcal/mol): -1148.49834725
Atomization enthalpy at 298.15 K (kcal/mol): -1155.016283233
Atomization free energy at 298.15 K (kcal/mol): -1059.6248750891