Molecule SMILES: CC1(C)CC1(O)CC=O
Rotational constants A, B, C (GHz): 2.93365, 1.01399, 0.87629
Dipole moment mu (Debye): 1.9967
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1398.2569
Zero-point vibrational energy (Hartree): 0.178097
Internal energy at 0 K (Hartree): -424.224522
Internal energy at 298.15 K (Hartree): -424.213855
Enthalpy at 298.15 K (Hartree): -424.212911
Free energy at 298.15 K (Hartree): -424.260538
Heat capacity at 298.15 K (cal/mol K): 38.739
Atomization energy at 0 K (kcal/mol): -1985.8676921561
Atomization energy at 298.15 K (kcal/mol): -1997.8380538401
Atomization enthalpy at 298.15 K (kcal/mol): -2009.6929538681
Atomization free energy at 298.15 K (kcal/mol): -1845.5861726791