Molecule SMILES: CN1C2CC1(C2)C(C)=O
Rotational constants A, B, C (GHz): 2.47535, 1.40791, 1.28184
Dipole moment mu (Debye): 1.9908
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1123.2105
Zero-point vibrational energy (Hartree): 0.168947
Internal energy at 0 K (Hartree): -403.089893
Internal energy at 298.15 K (Hartree): -403.080665
Enthalpy at 298.15 K (Hartree): -403.079721
Free energy at 298.15 K (Hartree): -403.124796
Heat capacity at 298.15 K (cal/mol K): 34.051
Atomization energy at 0 K (kcal/mol): -1889.4584644141
Atomization energy at 298.15 K (kcal/mol): -1901.4432588051
Atomization enthalpy at 298.15 K (kcal/mol): -1912.705162828
Atomization free energy at 298.15 K (kcal/mol): -1755.111925059