Molecule SMILES: CCC1(CC=O)CC1O
Rotational constants A, B, C (GHz): 2.54137, 1.07713, 0.86436
Dipole moment mu (Debye): 3.6102
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1385.4461
Zero-point vibrational energy (Hartree): 0.179302
Internal energy at 0 K (Hartree): -424.219716
Internal energy at 298.15 K (Hartree): -424.209302
Enthalpy at 298.15 K (Hartree): -424.208358
Free energy at 298.15 K (Hartree): -424.256004
Heat capacity at 298.15 K (cal/mol K): 37.498
Atomization energy at 0 K (kcal/mol): -1982.8518839021
Atomization energy at 298.15 K (kcal/mol): -1994.981005363
Atomization enthalpy at 298.15 K (kcal/mol): -2006.835905391
Atomization free energy at 298.15 K (kcal/mol): -1842.7410468731