Molecule SMILES: CC(C)C1(CO)CCO1
Rotational constants A, B, C (GHz): 2.11899, 1.3265, 1.17818
Dipole moment mu (Debye): 1.8211
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3243
Electronic spatial extent r2 (Bohr^2): 1242.6632
Zero-point vibrational energy (Hartree): 0.204507
Internal energy at 0 K (Hartree): -425.415149
Internal energy at 298.15 K (Hartree): -425.405007
Enthalpy at 298.15 K (Hartree): -425.404063
Free energy at 298.15 K (Hartree): -425.449914
Heat capacity at 298.15 K (cal/mol K): 38.124
Atomization energy at 0 K (kcal/mol): -2105.1452303851
Atomization energy at 298.15 K (kcal/mol): -2119.2221397821
Atomization enthalpy at 298.15 K (kcal/mol): -2132.2630318201
Atomization free energy at 298.15 K (kcal/mol): -1950.707735377