Molecule SMILES: CC1CCOCOC1=O
Rotational constants A, B, C (GHz): 2.44019, 1.56143, 1.05127
Dipole moment mu (Debye): 4.1649
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1151.9392
Zero-point vibrational energy (Hartree): 0.160302
Internal energy at 0 K (Hartree): -460.202819
Internal energy at 298.15 K (Hartree): -460.194465
Enthalpy at 298.15 K (Hartree): -460.193521
Free energy at 298.15 K (Hartree): -460.235817
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1835.9156314801
Atomization energy at 298.15 K (kcal/mol): -1847.559688484
Atomization enthalpy at 298.15 K (kcal/mol): -1858.228596502
Atomization free energy at 298.15 K (kcal/mol): -1706.855227941