Molecule SMILES: C1OC1C1CC2(CC2)O1
Rotational constants A, B, C (GHz): 3.78268, 1.13037, 1.07012
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1202.4292
Zero-point vibrational energy (Hartree): 0.15843
Internal energy at 0 K (Hartree): -422.966157
Internal energy at 298.15 K (Hartree): -422.957944
Enthalpy at 298.15 K (Hartree): -422.957
Free energy at 298.15 K (Hartree): -422.999712
Heat capacity at 298.15 K (cal/mol K): 31.269
Atomization energy at 0 K (kcal/mol): -1824.0839492851
Atomization energy at 298.15 K (kcal/mol): -1835.8171125671
Atomization enthalpy at 298.15 K (kcal/mol): -1846.486020585
Atomization free energy at 298.15 K (kcal/mol): -1695.629091931