Molecule SMILES: CC1=CCC2(CN2)C1O
Rotational constants A, B, C (GHz): 2.80772, 1.48201, 1.08708
Dipole moment mu (Debye): 2.7363
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1155.6672
Zero-point vibrational energy (Hartree): 0.171526
Internal energy at 0 K (Hartree): -403.140856
Internal energy at 298.15 K (Hartree): -403.132296
Enthalpy at 298.15 K (Hartree): -403.131352
Free energy at 298.15 K (Hartree): -403.173766
Heat capacity at 298.15 K (cal/mol K): 33.471
Atomization energy at 0 K (kcal/mol): -1921.4382055811
Atomization energy at 298.15 K (kcal/mol): -1933.8421759841
Atomization enthalpy at 298.15 K (kcal/mol): -1945.104080007
Atomization free energy at 298.15 K (kcal/mol): -1785.8410407891