Molecule SMILES: CCC1CC2(CO)CN12
Rotational constants A, B, C (GHz): 4.62838, 0.85713, 0.80853
Dipole moment mu (Debye): 2.3123
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1508.3497
Zero-point vibrational energy (Hartree): 0.193591
Internal energy at 0 K (Hartree): -404.301799
Internal energy at 298.15 K (Hartree): -404.292072
Enthalpy at 298.15 K (Hartree): -404.291128
Free energy at 298.15 K (Hartree): -404.336739
Heat capacity at 298.15 K (cal/mol K): 36.158
Atomization energy at 0 K (kcal/mol): -2022.0887666541
Atomization energy at 298.15 K (kcal/mol): -2035.5375395421
Atomization enthalpy at 298.15 K (kcal/mol): -2047.985435575
Atomization free energy at 298.15 K (kcal/mol): -1874.3944833601