Molecule SMILES: Cn1c(ccn1)CC=O
Rotational constants A, B, C (GHz): 3.10645, 1.25566, 0.98902
Dipole moment mu (Debye): 2.1008
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1183.1853
Zero-point vibrational energy (Hartree): 0.136312
Internal energy at 0 K (Hartree): -418.038793
Internal energy at 298.15 K (Hartree): -418.030127
Enthalpy at 298.15 K (Hartree): -418.029183
Free energy at 298.15 K (Hartree): -418.073103
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1709.131203084
Atomization energy at 298.15 K (kcal/mol): -1718.802371792
Atomization enthalpy at 298.15 K (kcal/mol): -1728.2852878
Atomization free energy at 298.15 K (kcal/mol): -1594.160886631