Molecule SMILES: CCC1C=CC2OC12C
Rotational constants A, B, C (GHz): 2.50845, 1.42425, 1.086
Dipole moment mu (Debye): 1.7193
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1212.9551
Zero-point vibrational energy (Hartree): 0.181744
Internal energy at 0 K (Hartree): -387.090807
Internal energy at 298.15 K (Hartree): -387.081801
Enthalpy at 298.15 K (Hartree): -387.080856
Free energy at 298.15 K (Hartree): -387.124357
Heat capacity at 298.15 K (cal/mol K): 34.514
Atomization energy at 0 K (kcal/mol): -2038.636178984
Atomization energy at 298.15 K (kcal/mol): -2051.6494606261
Atomization enthalpy at 298.15 K (kcal/mol): -2063.503733145
Atomization free energy at 298.15 K (kcal/mol): -1897.063245985