Molecule SMILES: CC12OC1CCCC=C2
Rotational constants A, B, C (GHz): 2.49819, 1.5882, 1.22765
Dipole moment mu (Debye): 2.0276
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1113.2416
Zero-point vibrational energy (Hartree): 0.183612
Internal energy at 0 K (Hartree): -387.089464
Internal energy at 298.15 K (Hartree): -387.081122
Enthalpy at 298.15 K (Hartree): -387.080178
Free energy at 298.15 K (Hartree): -387.121818
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -2037.7934343971
Atomization energy at 298.15 K (kcal/mol): -2051.223382015
Atomization enthalpy at 298.15 K (kcal/mol): -2063.078282043
Atomization free energy at 298.15 K (kcal/mol): -1895.470000634