Molecule SMILES: CC(=O)C1=CC2CN2C1
Rotational constants A, B, C (GHz): 3.89531, 1.13293, 0.94954
Dipole moment mu (Debye): 1.8832
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1240.766
Zero-point vibrational energy (Hartree): 0.147515
Internal energy at 0 K (Hartree): -401.949835
Internal energy at 298.15 K (Hartree): -401.941623
Enthalpy at 298.15 K (Hartree): -401.940678
Free energy at 298.15 K (Hartree): -401.983085
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1801.9134288061
Atomization energy at 298.15 K (kcal/mol): -1812.758666853
Atomization enthalpy at 298.15 K (kcal/mol): -1822.833951357
Atomization free energy at 298.15 K (kcal/mol): -1679.900578846