Molecule SMILES: CN1C2CCC(=O)C12C
Rotational constants A, B, C (GHz): 1.99405, 1.80833, 1.42005
Dipole moment mu (Debye): 2.7139
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1058.7188
Zero-point vibrational energy (Hartree): 0.170302
Internal energy at 0 K (Hartree): -403.157328
Internal energy at 298.15 K (Hartree): -403.148344
Enthalpy at 298.15 K (Hartree): -403.147399
Free energy at 298.15 K (Hartree): -403.190738
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1931.774533829
Atomization energy at 298.15 K (kcal/mol): -1943.9124404161
Atomization enthalpy at 298.15 K (kcal/mol): -1955.17371693
Atomization free energy at 298.15 K (kcal/mol): -1796.491123537