Molecule SMILES: C1OC11COC2CC1C2
Rotational constants A, B, C (GHz): 3.08346, 1.5713, 1.37421
Dipole moment mu (Debye): 1.5857
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 997.3373
Zero-point vibrational energy (Hartree): 0.161076
Internal energy at 0 K (Hartree): -422.98754
Internal energy at 298.15 K (Hartree): -422.980434
Enthalpy at 298.15 K (Hartree): -422.97949
Free energy at 298.15 K (Hartree): -423.01884
Heat capacity at 298.15 K (cal/mol K): 29.166
Atomization energy at 0 K (kcal/mol): -1837.5019742321
Atomization energy at 298.15 K (kcal/mol): -1849.929789977
Atomization enthalpy at 298.15 K (kcal/mol): -1860.598697995
Atomization free energy at 298.15 K (kcal/mol): -1707.632084083