Molecule SMILES: O1C2C1C1C=CC3C2C13
Rotational constants A, B, C (GHz): 2.86181, 2.22191, 1.85199
Dipole moment mu (Debye): 1.794
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 813.4185
Zero-point vibrational energy (Hartree): 0.138983
Internal energy at 0 K (Hartree): -384.651616
Internal energy at 298.15 K (Hartree): -384.645751
Enthalpy at 298.15 K (Hartree): -384.644807
Free energy at 298.15 K (Hartree): -384.68145
Heat capacity at 298.15 K (cal/mol K): 25.614
Atomization energy at 0 K (kcal/mol): -1763.725113593
Atomization energy at 298.15 K (kcal/mol): -1775.155190028
Atomization enthalpy at 298.15 K (kcal/mol): -1784.638106036
Atomization free energy at 298.15 K (kcal/mol): -1646.562280694