Molecule SMILES: CC1(C)N2CCC2C1=O
Rotational constants A, B, C (GHz): 2.29677, 1.67346, 1.33885
Dipole moment mu (Debye): 1.8578
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1070.3601
Zero-point vibrational energy (Hartree): 0.169709
Internal energy at 0 K (Hartree): -403.127068
Internal energy at 298.15 K (Hartree): -403.118088
Enthalpy at 298.15 K (Hartree): -403.117144
Free energy at 298.15 K (Hartree): -403.16089
Heat capacity at 298.15 K (cal/mol K): 33.802
Atomization energy at 0 K (kcal/mol): -1912.786111489
Atomization energy at 298.15 K (kcal/mol): -1924.9265281121
Atomization enthalpy at 298.15 K (kcal/mol): -1936.188432135
Atomization free energy at 298.15 K (kcal/mol): -1777.761234905