Molecule SMILES: CCC1(CC1)C(C)C=O
Rotational constants A, B, C (GHz): 2.09235, 1.25748, 1.05288
Dipole moment mu (Debye): 2.5946
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1313.5574
Zero-point vibrational energy (Hartree): 0.203253
Internal energy at 0 K (Hartree): -388.292384
Internal energy at 298.15 K (Hartree): -388.281894
Enthalpy at 298.15 K (Hartree): -388.280949
Free energy at 298.15 K (Hartree): -388.328332
Heat capacity at 298.15 K (cal/mol K): 38.607
Atomization energy at 0 K (kcal/mol): -2164.7849407631
Atomization energy at 298.15 K (kcal/mol): -2178.6441045371
Atomization enthalpy at 298.15 K (kcal/mol): -2191.684369066
Atomization free energy at 298.15 K (kcal/mol): -2011.3458125741