Molecule SMILES: CC1OC11C=CCC1C
Rotational constants A, B, C (GHz): 2.45908, 1.45162, 1.09539
Dipole moment mu (Debye): 1.8463
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1204.8488
Zero-point vibrational energy (Hartree): 0.181945
Internal energy at 0 K (Hartree): -387.095912
Internal energy at 298.15 K (Hartree): -387.086964
Enthalpy at 298.15 K (Hartree): -387.08602
Free energy at 298.15 K (Hartree): -387.129361
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -2041.839612429
Atomization energy at 298.15 K (kcal/mol): -2054.8892895931
Atomization enthalpy at 298.15 K (kcal/mol): -2066.744189621
Atomization free energy at 298.15 K (kcal/mol): -1900.203301021