Molecule SMILES: C1OCC23CC=CC2C13
Rotational constants A, B, C (GHz): 3.85277, 1.44788, 1.2389
Dipole moment mu (Debye): 1.4861
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1038.4854
Zero-point vibrational energy (Hartree): 0.162346
Internal energy at 0 K (Hartree): -385.892775
Internal energy at 298.15 K (Hartree): -385.885906
Enthalpy at 298.15 K (Hartree): -385.884961
Free energy at 298.15 K (Hartree): -385.923711
Heat capacity at 298.15 K (cal/mol K): 28.333
Atomization energy at 0 K (kcal/mol): -1914.71193661
Atomization energy at 298.15 K (kcal/mol): -1927.2890994971
Atomization enthalpy at 298.15 K (kcal/mol): -1937.957380006
Atomization free energy at 298.15 K (kcal/mol): -1784.8696568571