Molecule SMILES: CCC1C(C=O)C1(C)C
Rotational constants A, B, C (GHz): 1.6058, 1.38928, 0.94429
Dipole moment mu (Debye): 3.5036
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1410.9989
Zero-point vibrational energy (Hartree): 0.2029
Internal energy at 0 K (Hartree): -388.302926
Internal energy at 298.15 K (Hartree): -388.292169
Enthalpy at 298.15 K (Hartree): -388.291225
Free energy at 298.15 K (Hartree): -388.338632
Heat capacity at 298.15 K (cal/mol K): 39.362
Atomization energy at 0 K (kcal/mol): -2171.4001406411
Atomization energy at 298.15 K (kcal/mol): -2185.0917595121
Atomization enthalpy at 298.15 K (kcal/mol): -2198.13265155
Atomization free energy at 298.15 K (kcal/mol): -2017.8091552741