Molecule SMILES: CC1(O)CC1CC=O
Rotational constants A, B, C (GHz): 4.72629, 1.01347, 0.96131
Dipole moment mu (Debye): 2.6529
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1234.4079
Zero-point vibrational energy (Hartree): 0.150497
Internal energy at 0 K (Hartree): -384.934681
Internal energy at 298.15 K (Hartree): -384.925568
Enthalpy at 298.15 K (Hartree): -384.924623
Free energy at 298.15 K (Hartree): -384.969053
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1708.1805269491
Atomization energy at 298.15 K (kcal/mol): -1718.459751878
Atomization enthalpy at 298.15 K (kcal/mol): -1728.535663891
Atomization free energy at 298.15 K (kcal/mol): -1589.365462853