Molecule SMILES: CC1(CC=CCO1)C=O
Rotational constants A, B, C (GHz): 2.28095, 1.54137, 1.38455
Dipole moment mu (Debye): 1.5463
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1062.8145
Zero-point vibrational energy (Hartree): 0.157881
Internal energy at 0 K (Hartree): -423.043756
Internal energy at 298.15 K (Hartree): -423.034985
Enthalpy at 298.15 K (Hartree): -423.034041
Free energy at 298.15 K (Hartree): -423.077168
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1872.778020176
Atomization energy at 298.15 K (kcal/mol): -1884.1610334361
Atomization enthalpy at 298.15 K (kcal/mol): -1894.829941454
Atomization free energy at 298.15 K (kcal/mol): -1744.233429035