Molecule SMILES: C1OC2COC3CC12C3
Rotational constants A, B, C (GHz): 2.91502, 1.85364, 1.4305
Dipole moment mu (Debye): 1.6993
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 944.3359
Zero-point vibrational energy (Hartree): 0.162194
Internal energy at 0 K (Hartree): -422.972496
Internal energy at 298.15 K (Hartree): -422.965855
Enthalpy at 298.15 K (Hartree): -422.96491
Free energy at 298.15 K (Hartree): -423.003126
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1828.061728836
Atomization energy at 298.15 K (kcal/mol): -1840.781336266
Atomization enthalpy at 298.15 K (kcal/mol): -1851.449616775
Atomization free energy at 298.15 K (kcal/mol): -1697.771407657