Molecule SMILES: OC1COC2(CCC2)C1
Rotational constants A, B, C (GHz): 3.2965, 1.22736, 1.13319
Dipole moment mu (Debye): 1.2642
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1177.5028
Zero-point vibrational energy (Hartree): 0.183473
Internal energy at 0 K (Hartree): -424.222836
Internal energy at 298.15 K (Hartree): -424.214424
Enthalpy at 298.15 K (Hartree): -424.21348
Free energy at 298.15 K (Hartree): -424.256487
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1984.809711982
Atomization energy at 298.15 K (kcal/mol): -1998.195106461
Atomization enthalpy at 298.15 K (kcal/mol): -2010.050006489
Atomization free energy at 298.15 K (kcal/mol): -1843.04413372