Molecule SMILES: CCC1(O)COCC1C
Rotational constants A, B, C (GHz): 2.40556, 1.31693, 1.14941
Dipole moment mu (Debye): 1.6952
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1231.7347
Zero-point vibrational energy (Hartree): 0.204952
Internal energy at 0 K (Hartree): -425.435602
Internal energy at 298.15 K (Hartree): -425.4256
Enthalpy at 298.15 K (Hartree): -425.424656
Free energy at 298.15 K (Hartree): -425.470103
Heat capacity at 298.15 K (cal/mol K): 37.817
Atomization energy at 0 K (kcal/mol): -2117.9796719621
Atomization energy at 298.15 K (kcal/mol): -2132.144432619
Atomization enthalpy at 298.15 K (kcal/mol): -2145.1853246571
Atomization free energy at 298.15 K (kcal/mol): -1963.376514578