Molecule SMILES: C1CC2C3COC2C13
Rotational constants A, B, C (GHz): 4.61972, 1.99766, 1.97114
Dipole moment mu (Debye): 1.654
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0922
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 769.489
Zero-point vibrational energy (Hartree): 0.157933
Internal energy at 0 K (Hartree): -347.794753
Internal energy at 298.15 K (Hartree): -347.789034
Enthalpy at 298.15 K (Hartree): -347.78809
Free energy at 298.15 K (Hartree): -347.824214
Heat capacity at 298.15 K (cal/mol K): 24.226
Atomization energy at 0 K (kcal/mol): -1757.0503003601
Atomization energy at 298.15 K (kcal/mol): -1769.4599183441
Atomization enthalpy at 298.15 K (kcal/mol): -1779.536457866
Atomization free energy at 298.15 K (kcal/mol): -1635.409563237