Molecule SMILES: CC1=C(CC(=O)CC1)C
Rotational constants A, B, C (GHz): 2.55084, 1.31517, 0.92262
Dipole moment mu (Debye): 3.0423
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1308.6262
Zero-point vibrational energy (Hartree): 0.18164
Internal energy at 0 K (Hartree): -387.141719
Internal energy at 298.15 K (Hartree): -387.132202
Enthalpy at 298.15 K (Hartree): -387.131258
Free energy at 298.15 K (Hartree): -387.176238
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -2070.5839171921
Atomization energy at 298.15 K (kcal/mol): -2083.2765417351
Atomization enthalpy at 298.15 K (kcal/mol): -2095.131441763
Atomization free energy at 298.15 K (kcal/mol): -1929.6190404141