Molecule SMILES: CC(=O)c1cnn(c1)C
Rotational constants A, B, C (GHz): 4.26962, 1.03275, 0.84033
Dipole moment mu (Debye): 2.3027
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1347.2741
Zero-point vibrational energy (Hartree): 0.136089
Internal energy at 0 K (Hartree): -418.057162
Internal energy at 298.15 K (Hartree): -418.048222
Enthalpy at 298.15 K (Hartree): -418.047278
Free energy at 298.15 K (Hartree): -418.091899
Heat capacity at 298.15 K (cal/mol K): 31.189
Atomization energy at 0 K (kcal/mol): -1720.657915905
Atomization energy at 298.15 K (kcal/mol): -1730.157147147
Atomization enthalpy at 298.15 K (kcal/mol): -1739.640063155
Atomization free energy at 298.15 K (kcal/mol): -1605.955545795