Molecule SMILES: CC12CC1OCC=CC2
Rotational constants A, B, C (GHz): 2.43769, 1.68103, 1.25691
Dipole moment mu (Debye): 1.0788
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1091.663
Zero-point vibrational energy (Hartree): 0.183409
Internal energy at 0 K (Hartree): -387.079919
Internal energy at 298.15 K (Hartree): -387.071661
Enthalpy at 298.15 K (Hartree): -387.070717
Free energy at 298.15 K (Hartree): -387.112152
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -2031.8038609921
Atomization energy at 298.15 K (kcal/mol): -2045.2865193661
Atomization enthalpy at 298.15 K (kcal/mol): -2057.141419394
Atomization free energy at 298.15 K (kcal/mol): -1889.40449864