Molecule SMILES: CCc1ncc(=O)[nH]n1
Rotational constants A, B, C (GHz): 4.79192, 1.04704, 0.86841
Dipole moment mu (Debye): 2.3368
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1292.6636
Zero-point vibrational energy (Hartree): 0.125531
Internal energy at 0 K (Hartree): -434.104724
Internal energy at 298.15 K (Hartree): -434.096716
Enthalpy at 298.15 K (Hartree): -434.095771
Free energy at 298.15 K (Hartree): -434.137773
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1601.899327619
Atomization energy at 298.15 K (kcal/mol): -1611.094216996
Atomization enthalpy at 298.15 K (kcal/mol): -1619.98350949
Atomization free energy at 298.15 K (kcal/mol): -1492.515096284