Molecule SMILES: CCC1C2OC2CC1O
Rotational constants A, B, C (GHz): 2.81401, 1.35625, 1.15444
Dipole moment mu (Debye): 2.4962
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1163.9418
Zero-point vibrational energy (Hartree): 0.183457
Internal energy at 0 K (Hartree): -424.227724
Internal energy at 298.15 K (Hartree): -424.219215
Enthalpy at 298.15 K (Hartree): -424.21827
Free energy at 298.15 K (Hartree): -424.260695
Heat capacity at 298.15 K (cal/mol K): 33.442
Atomization energy at 0 K (kcal/mol): -1987.8769759741
Atomization energy at 298.15 K (kcal/mol): -2001.2015020801
Atomization enthalpy at 298.15 K (kcal/mol): -2013.0557745991
Atomization free energy at 298.15 K (kcal/mol): -1845.684691592