Molecule SMILES: CC(=O)n1cnnc1
Rotational constants A, B, C (GHz): 5.04452, 1.68033, 1.27046
Dipole moment mu (Debye): 4.6246
Isotropic polarizability alpha (Bohr^3): 59.77
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 883.7574
Zero-point vibrational energy (Hartree): 0.096292
Internal energy at 0 K (Hartree): -394.819561
Internal energy at 298.15 K (Hartree): -394.812677
Enthalpy at 298.15 K (Hartree): -394.811732
Free energy at 298.15 K (Hartree): -394.851063
Heat capacity at 298.15 K (cal/mol K): 24.364
Atomization energy at 0 K (kcal/mol): -1327.1476495141
Atomization energy at 298.15 K (kcal/mol): -1334.381573266
Atomization enthalpy at 298.15 K (kcal/mol): -1341.492505254
Atomization free energy at 298.15 K (kcal/mol): -1239.290741933