Molecule SMILES: C1OC1C1COC2CC12
Rotational constants A, B, C (GHz): 3.77758, 1.13113, 0.96954
Dipole moment mu (Debye): 0.7611
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1227.4597
Zero-point vibrational energy (Hartree): 0.160264
Internal energy at 0 K (Hartree): -422.983448
Internal energy at 298.15 K (Hartree): -422.975684
Enthalpy at 298.15 K (Hartree): -422.97474
Free energy at 298.15 K (Hartree): -423.016234
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1834.9342074041
Atomization energy at 298.15 K (kcal/mol): -1846.9491222271
Atomization enthalpy at 298.15 K (kcal/mol): -1857.618030245
Atomization free energy at 298.15 K (kcal/mol): -1705.996795629