Molecule SMILES: CC1=CC2C3OC2C13
Rotational constants A, B, C (GHz): 5.3511, 1.78826, 1.57887
Dipole moment mu (Debye): 2.0812
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 832.398
Zero-point vibrational energy (Hartree): 0.130663
Internal energy at 0 K (Hartree): -346.529864
Internal energy at 298.15 K (Hartree): -346.523536
Enthalpy at 298.15 K (Hartree): -346.522592
Free energy at 298.15 K (Hartree): -346.560026
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1591.172688773
Atomization energy at 298.15 K (kcal/mol): -1601.423048288
Atomization enthalpy at 298.15 K (kcal/mol): -1610.3135958
Atomization free energy at 298.15 K (kcal/mol): -1483.3427972311