Molecule SMILES: CC1CC2OCC2(O)C1
Rotational constants A, B, C (GHz): 2.69137, 1.36869, 1.13439
Dipole moment mu (Debye): 0.7925
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1175.4126
Zero-point vibrational energy (Hartree): 0.182777
Internal energy at 0 K (Hartree): -424.224631
Internal energy at 298.15 K (Hartree): -424.216034
Enthalpy at 298.15 K (Hartree): -424.21509
Free energy at 298.15 K (Hartree): -424.257681
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1985.9360906371
Atomization energy at 298.15 K (kcal/mol): -1999.205395951
Atomization enthalpy at 298.15 K (kcal/mol): -2011.060295979
Atomization free energy at 298.15 K (kcal/mol): -1843.793379466