Molecule SMILES: CC(C=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.6348, 0.92973, 0.88203
Dipole moment mu (Debye): 3.712
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1452.2889
Zero-point vibrational energy (Hartree): 0.17949
Internal energy at 0 K (Hartree): -424.218635
Internal energy at 298.15 K (Hartree): -424.208025
Enthalpy at 298.15 K (Hartree): -424.207081
Free energy at 298.15 K (Hartree): -424.255649
Heat capacity at 298.15 K (cal/mol K): 37.445
Atomization energy at 0 K (kcal/mol): -1982.1735466731
Atomization energy at 298.15 K (kcal/mol): -1994.17967637
Atomization enthalpy at 298.15 K (kcal/mol): -2006.034576398
Atomization free energy at 298.15 K (kcal/mol): -1842.518281178