Molecule SMILES: CC1C2C(O)CCN12
Rotational constants A, B, C (GHz): 2.70801, 2.19723, 1.75251
Dipole moment mu (Debye): 2.0663
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 857.6799
Zero-point vibrational energy (Hartree): 0.166719
Internal energy at 0 K (Hartree): -365.037851
Internal energy at 298.15 K (Hartree): -365.029957
Enthalpy at 298.15 K (Hartree): -365.029013
Free energy at 298.15 K (Hartree): -365.069992
Heat capacity at 298.15 K (cal/mol K): 29.988
Atomization energy at 0 K (kcal/mol): -1760.649691984
Atomization energy at 298.15 K (kcal/mol): -1772.5824031281
Atomization enthalpy at 298.15 K (kcal/mol): -1783.251938655
Atomization free energy at 298.15 K (kcal/mol): -1633.6970911761