Molecule SMILES: CCc1nccn1C=O
Rotational constants A, B, C (GHz): 2.12036, 1.63568, 0.99057
Dipole moment mu (Debye): 1.6062
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1183.628
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -418.072193
Internal energy at 298.15 K (Hartree): -418.06386
Enthalpy at 298.15 K (Hartree): -418.062916
Free energy at 298.15 K (Hartree): -418.105545
Heat capacity at 298.15 K (cal/mol K): 30.269
Atomization energy at 0 K (kcal/mol): -1730.0900036841
Atomization energy at 298.15 K (kcal/mol): -1739.970132889
Atomization enthalpy at 298.15 K (kcal/mol): -1749.453048897
Atomization free energy at 298.15 K (kcal/mol): -1614.518533609