Molecule SMILES: CCC1(O)COC1C
Rotational constants A, B, C (GHz): 2.87898, 1.56322, 1.44883
Dipole moment mu (Debye): 2.3499
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1016.9265
Zero-point vibrational energy (Hartree): 0.174946
Internal energy at 0 K (Hartree): -386.127908
Internal energy at 298.15 K (Hartree): -386.118701
Enthalpy at 298.15 K (Hartree): -386.117757
Free energy at 298.15 K (Hartree): -386.161374
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1829.089588578
Atomization energy at 298.15 K (kcal/mol): -1841.086933149
Atomization enthalpy at 298.15 K (kcal/mol): -1852.349464681
Atomization free energy at 298.15 K (kcal/mol): -1696.335039556