Molecule SMILES: OC12CC3(OCC13)C=C2
Rotational constants A, B, C (GHz): 3.24273, 1.60665, 1.47771
Dipole moment mu (Debye): 2.1224
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 934.057
Zero-point vibrational energy (Hartree): 0.135307
Internal energy at 0 K (Hartree): -421.687409
Internal energy at 298.15 K (Hartree): -421.680335
Enthalpy at 298.15 K (Hartree): -421.679391
Free energy at 298.15 K (Hartree): -421.718222
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1649.5096904671
Atomization energy at 298.15 K (kcal/mol): -1660.180481012
Atomization enthalpy at 298.15 K (kcal/mol): -1669.66339702
Atomization free energy at 298.15 K (kcal/mol): -1532.705165207