Molecule SMILES: CC1OC11C=CC2CC12
Rotational constants A, B, C (GHz): 3.43524, 1.29239, 1.17729
Dipole moment mu (Debye): 1.8494
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1130.5759
Zero-point vibrational energy (Hartree): 0.159482
Internal energy at 0 K (Hartree): -385.873734
Internal energy at 298.15 K (Hartree): -385.865889
Enthalpy at 298.15 K (Hartree): -385.864944
Free energy at 298.15 K (Hartree): -385.905832
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1902.7635377411
Atomization energy at 298.15 K (kcal/mol): -1914.728251844
Atomization enthalpy at 298.15 K (kcal/mol): -1925.396532353
Atomization free energy at 298.15 K (kcal/mol): -1773.650423446