Molecule SMILES: CC1CCC2C(CO)N12
Rotational constants A, B, C (GHz): 2.34094, 1.33396, 1.14386
Dipole moment mu (Debye): 0.3472
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1211.6557
Zero-point vibrational energy (Hartree): 0.195398
Internal energy at 0 K (Hartree): -404.324006
Internal energy at 298.15 K (Hartree): -404.314898
Enthalpy at 298.15 K (Hartree): -404.313954
Free energy at 298.15 K (Hartree): -404.357897
Heat capacity at 298.15 K (cal/mol K): 34.827
Atomization energy at 0 K (kcal/mol): -2036.0238590171
Atomization energy at 298.15 K (kcal/mol): -2049.8610599761
Atomization enthalpy at 298.15 K (kcal/mol): -2062.308956009
Atomization free energy at 298.15 K (kcal/mol): -1887.6713187821