Molecule SMILES: CCC1C2(O)CC1(O)C2
Rotational constants A, B, C (GHz): 2.15125, 1.50543, 1.05792
Dipole moment mu (Debye): 2.3833
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1216.8908
Zero-point vibrational energy (Hartree): 0.181153
Internal energy at 0 K (Hartree): -424.179337
Internal energy at 298.15 K (Hartree): -424.169956
Enthalpy at 298.15 K (Hartree): -424.169011
Free energy at 298.15 K (Hartree): -424.21311
Heat capacity at 298.15 K (cal/mol K): 36.427
Atomization energy at 0 K (kcal/mol): -1957.513697991
Atomization energy at 298.15 K (kcal/mol): -1970.2910362491
Atomization enthalpy at 298.15 K (kcal/mol): -1982.1453087681
Atomization free energy at 298.15 K (kcal/mol): -1815.824675827