Molecule SMILES: CC1CCC2(CO)CN12
Rotational constants A, B, C (GHz): 3.67698, 1.08107, 0.95774
Dipole moment mu (Debye): 1.8132
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1314.338
Zero-point vibrational energy (Hartree): 0.194995
Internal energy at 0 K (Hartree): -404.336601
Internal energy at 298.15 K (Hartree): -404.327539
Enthalpy at 298.15 K (Hartree): -404.326594
Free energy at 298.15 K (Hartree): -404.370127
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -2043.927334872
Atomization energy at 298.15 K (kcal/mol): -2057.7934012451
Atomization enthalpy at 298.15 K (kcal/mol): -2070.240669769
Atomization free energy at 298.15 K (kcal/mol): -1895.3457538521