Molecule SMILES: CC1CCC(=O)CN1C
Rotational constants A, B, C (GHz): 2.61947, 1.32693, 0.94026
Dipole moment mu (Debye): 3.1963
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1292.2948
Zero-point vibrational energy (Hartree): 0.194482
Internal energy at 0 K (Hartree): -404.372971
Internal energy at 298.15 K (Hartree): -404.363797
Enthalpy at 298.15 K (Hartree): -404.362853
Free energy at 298.15 K (Hartree): -404.406693
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -2066.7498372021
Atomization energy at 298.15 K (kcal/mol): -2080.545622567
Atomization enthalpy at 298.15 K (kcal/mol): -2092.9935186
Atomization free energy at 298.15 K (kcal/mol): -1918.2912479461