Molecule SMILES: CCC1OC1(C)CO
Rotational constants A, B, C (GHz): 4.54275, 1.10612, 1.01393
Dipole moment mu (Debye): 2.0151
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3398
Electronic spatial extent r2 (Bohr^2): 1236.5817
Zero-point vibrational energy (Hartree): 0.174704
Internal energy at 0 K (Hartree): -386.129155
Internal energy at 298.15 K (Hartree): -386.119582
Enthalpy at 298.15 K (Hartree): -386.118638
Free energy at 298.15 K (Hartree): -386.163597
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1829.8720923011
Atomization energy at 298.15 K (kcal/mol): -1841.639768578
Atomization enthalpy at 298.15 K (kcal/mol): -1852.90230011
Atomization free energy at 298.15 K (kcal/mol): -1697.729992063