Molecule SMILES: CCC1(O)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.33074, 1.50009, 1.36788
Dipole moment mu (Debye): 1.8182
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1098.1278
Zero-point vibrational energy (Hartree): 0.181533
Internal energy at 0 K (Hartree): -424.178817
Internal energy at 298.15 K (Hartree): -424.169733
Enthalpy at 298.15 K (Hartree): -424.168789
Free energy at 298.15 K (Hartree): -424.211922
Heat capacity at 298.15 K (cal/mol K): 36.055
Atomization energy at 0 K (kcal/mol): -1957.1873933111
Atomization energy at 298.15 K (kcal/mol): -1970.151101742
Atomization enthalpy at 298.15 K (kcal/mol): -1982.00600177
Atomization free energy at 298.15 K (kcal/mol): -1815.079195135