Molecule SMILES: CC1=CC2OC3C2C13O
Rotational constants A, B, C (GHz): 2.63073, 1.92187, 1.35658
Dipole moment mu (Debye): 1.0785
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 962.3475
Zero-point vibrational energy (Hartree): 0.135091
Internal energy at 0 K (Hartree): -421.776638
Internal energy at 298.15 K (Hartree): -421.769026
Enthalpy at 298.15 K (Hartree): -421.768081
Free energy at 298.15 K (Hartree): -421.808222
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1705.5016910281
Atomization energy at 298.15 K (kcal/mol): -1715.834881731
Atomization enthalpy at 298.15 K (kcal/mol): -1725.31717023
Atomization free energy at 298.15 K (kcal/mol): -1589.180975207