Molecule SMILES: CC(CC1(C)CC1)C=O
Rotational constants A, B, C (GHz): 2.8063, 0.91271, 0.79687
Dipole moment mu (Debye): 2.794
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1537.308
Zero-point vibrational energy (Hartree): 0.203015
Internal energy at 0 K (Hartree): -388.292913
Internal energy at 298.15 K (Hartree): -388.282316
Enthalpy at 298.15 K (Hartree): -388.281372
Free energy at 298.15 K (Hartree): -388.329647
Heat capacity at 298.15 K (cal/mol K): 38.654
Atomization energy at 0 K (kcal/mol): -2165.1168930241
Atomization energy at 298.15 K (kcal/mol): -2178.9089133351
Atomization enthalpy at 298.15 K (kcal/mol): -2191.949805373
Atomization free energy at 298.15 K (kcal/mol): -2012.1709869091