Molecule SMILES: CCC1(O)CC2OC12
Rotational constants A, B, C (GHz): 3.57462, 1.65061, 1.49333
Dipole moment mu (Debye): 1.8153
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 928.1532
Zero-point vibrational energy (Hartree): 0.15205
Internal energy at 0 K (Hartree): -384.899965
Internal energy at 298.15 K (Hartree): -384.891882
Enthalpy at 298.15 K (Hartree): -384.890937
Free energy at 298.15 K (Hartree): -384.932053
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1686.3959245051
Atomization energy at 298.15 K (kcal/mol): -1697.321483704
Atomization enthalpy at 298.15 K (kcal/mol): -1707.397395717
Atomization free energy at 298.15 K (kcal/mol): -1566.147629853