Molecule SMILES: CC(O)C12CC1CCO2
Rotational constants A, B, C (GHz): 3.04078, 1.3043, 1.08506
Dipole moment mu (Debye): 1.1756
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1194.9152
Zero-point vibrational energy (Hartree): 0.182302
Internal energy at 0 K (Hartree): -424.218198
Internal energy at 298.15 K (Hartree): -424.2092
Enthalpy at 298.15 K (Hartree): -424.208256
Free energy at 298.15 K (Hartree): -424.251635
Heat capacity at 298.15 K (cal/mol K): 34.757
Atomization energy at 0 K (kcal/mol): -1981.89932524
Atomization energy at 298.15 K (kcal/mol): -1994.916999445
Atomization enthalpy at 298.15 K (kcal/mol): -2006.771899473
Atomization free energy at 298.15 K (kcal/mol): -1839.9994600521