Molecule SMILES: CCC1(O)CC1(C)O
Rotational constants A, B, C (GHz): 3.26875, 1.51498, 1.26467
Dipole moment mu (Debye): 2.38
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1056.7282
Zero-point vibrational energy (Hartree): 0.173923
Internal energy at 0 K (Hartree): -386.130818
Internal energy at 298.15 K (Hartree): -386.121307
Enthalpy at 298.15 K (Hartree): -386.120363
Free energy at 298.15 K (Hartree): -386.16425
Heat capacity at 298.15 K (cal/mol K): 36.018
Atomization energy at 0 K (kcal/mol): -1830.915639768
Atomization energy at 298.15 K (kcal/mol): -1842.722221603
Atomization enthalpy at 298.15 K (kcal/mol): -1853.984753135
Atomization free energy at 298.15 K (kcal/mol): -1698.13975544