Molecule SMILES: CCC12C3CC1C(=O)N23
Rotational constants A, B, C (GHz): 2.48096, 1.67741, 1.26371
Dipole moment mu (Debye): 4.3435
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1054.7741
Zero-point vibrational energy (Hartree): 0.147736
Internal energy at 0 K (Hartree): -401.917135
Internal energy at 298.15 K (Hartree): -401.909167
Enthalpy at 298.15 K (Hartree): -401.908223
Free energy at 298.15 K (Hartree): -401.949927
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1781.3938845061
Atomization energy at 298.15 K (kcal/mol): -1792.3922347491
Atomization enthalpy at 298.15 K (kcal/mol): -1802.468146762
Atomization free energy at 298.15 K (kcal/mol): -1659.0936354241