Molecule SMILES: CCC1CC1(CO)CO
Rotational constants A, B, C (GHz): 2.87831, 0.91696, 0.79389
Dipole moment mu (Debye): 3.1262
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1551.3611
Zero-point vibrational energy (Hartree): 0.204526
Internal energy at 0 K (Hartree): -425.408825
Internal energy at 298.15 K (Hartree): -425.398217
Enthalpy at 298.15 K (Hartree): -425.397273
Free energy at 298.15 K (Hartree): -425.444493
Heat capacity at 298.15 K (cal/mol K): 39.164
Atomization energy at 0 K (kcal/mol): -2101.1768634691
Atomization energy at 298.15 K (kcal/mol): -2114.9613536721
Atomization enthalpy at 298.15 K (kcal/mol): -2128.00224571
Atomization free energy at 298.15 K (kcal/mol): -1947.3060090881