Molecule SMILES: C1CC2COC3C1C23
Rotational constants A, B, C (GHz): 3.20626, 2.6922, 2.14027
Dipole moment mu (Debye): 1.5303
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 731.8952
Zero-point vibrational energy (Hartree): 0.157837
Internal energy at 0 K (Hartree): -347.804908
Internal energy at 298.15 K (Hartree): -347.799017
Enthalpy at 298.15 K (Hartree): -347.798073
Free energy at 298.15 K (Hartree): -347.834654
Heat capacity at 298.15 K (cal/mol K): 24.595
Atomization energy at 0 K (kcal/mol): -1763.422654255
Atomization energy at 298.15 K (kcal/mol): -1775.724340691
Atomization enthalpy at 298.15 K (kcal/mol): -1785.800880213
Atomization free energy at 298.15 K (kcal/mol): -1641.960757197