Molecule SMILES: CCc1nc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 2.95039, 1.355, 0.93916
Dipole moment mu (Debye): 3.968
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1206.3407
Zero-point vibrational energy (Hartree): 0.125959
Internal energy at 0 K (Hartree): -434.146877
Internal energy at 298.15 K (Hartree): -434.138874
Enthalpy at 298.15 K (Hartree): -434.13793
Free energy at 298.15 K (Hartree): -434.18005
Heat capacity at 298.15 K (cal/mol K): 29.177
Atomization energy at 0 K (kcal/mol): -1628.3507144961
Atomization energy at 298.15 K (kcal/mol): -1637.548741418
Atomization enthalpy at 298.15 K (kcal/mol): -1646.438661421
Atomization free energy at 298.15 K (kcal/mol): -1519.044294277