Molecule SMILES: CC1CCCOCO1
Rotational constants A, B, C (GHz): 3.37028, 1.75155, 1.27481
Dipole moment mu (Debye): 2.1355
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1003.858
Zero-point vibrational energy (Hartree): 0.178388
Internal energy at 0 K (Hartree): -386.146277
Internal energy at 298.15 K (Hartree): -386.13829
Enthalpy at 298.15 K (Hartree): -386.137346
Free energy at 298.15 K (Hartree): -386.178555
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -1840.6163013991
Atomization energy at 298.15 K (kcal/mol): -1853.37920695
Atomization enthalpy at 298.15 K (kcal/mol): -1864.641738482
Atomization free energy at 298.15 K (kcal/mol): -1707.1162716851