Molecule SMILES: CC(O)CCC1(C)CO1
Rotational constants A, B, C (GHz): 3.27525, 0.7642, 0.69153
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 1730.339
Zero-point vibrational energy (Hartree): 0.202775
Internal energy at 0 K (Hartree): -425.415729
Internal energy at 298.15 K (Hartree): -425.404956
Enthalpy at 298.15 K (Hartree): -425.404012
Free energy at 298.15 K (Hartree): -425.452205
Heat capacity at 298.15 K (cal/mol K): 39.499
Atomization energy at 0 K (kcal/mol): -2105.5091856051
Atomization energy at 298.15 K (kcal/mol): -2119.1901368231
Atomization enthalpy at 298.15 K (kcal/mol): -2132.231028861
Atomization free energy at 298.15 K (kcal/mol): -1952.145358496