Molecule SMILES: CCC1(O)CC1OC
Rotational constants A, B, C (GHz): 3.00106, 1.39149, 1.23134
Dipole moment mu (Debye): 0.8127
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1111.8812
Zero-point vibrational energy (Hartree): 0.174173
Internal energy at 0 K (Hartree): -386.113928
Internal energy at 298.15 K (Hartree): -386.104332
Enthalpy at 298.15 K (Hartree): -386.103388
Free energy at 298.15 K (Hartree): -386.14804
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1820.317012758
Atomization energy at 298.15 K (kcal/mol): -1832.070256328
Atomization enthalpy at 298.15 K (kcal/mol): -1843.33278786
Atomization free energy at 298.15 K (kcal/mol): -1687.96783455