Molecule SMILES: CC(=O)c1nccn1C
Rotational constants A, B, C (GHz): 2.69572, 1.60271, 1.01772
Dipole moment mu (Debye): 2.6463
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1138.313
Zero-point vibrational energy (Hartree): 0.136317
Internal energy at 0 K (Hartree): -418.075636
Internal energy at 298.15 K (Hartree): -418.066866
Enthalpy at 298.15 K (Hartree): -418.065922
Free energy at 298.15 K (Hartree): -418.109701
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1732.250517171
Atomization energy at 298.15 K (kcal/mol): -1741.856424943
Atomization enthalpy at 298.15 K (kcal/mol): -1751.339340951
Atomization free energy at 298.15 K (kcal/mol): -1617.126461013