Molecule SMILES: CC12CCCC1NC2=O
Rotational constants A, B, C (GHz): 2.3163, 1.63162, 1.43625
Dipole moment mu (Debye): 3.6037
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1043.7114
Zero-point vibrational energy (Hartree): 0.17261
Internal energy at 0 K (Hartree): -403.200422
Internal energy at 298.15 K (Hartree): -403.192134
Enthalpy at 298.15 K (Hartree): -403.191189
Free energy at 298.15 K (Hartree): -403.232956
Heat capacity at 298.15 K (cal/mol K): 32.388
Atomization energy at 0 K (kcal/mol): -1958.8164066751
Atomization energy at 298.15 K (kcal/mol): -1971.3910595261
Atomization enthalpy at 298.15 K (kcal/mol): -1982.65233604
Atomization free energy at 298.15 K (kcal/mol): -1822.9832984991