Molecule SMILES: O=C1C=CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.25293, 1.72401, 1.29728
Dipole moment mu (Debye): 3.6174
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 967.3532
Zero-point vibrational energy (Hartree): 0.139052
Internal energy at 0 K (Hartree): -384.674183
Internal energy at 298.15 K (Hartree): -384.667843
Enthalpy at 298.15 K (Hartree): -384.666899
Free energy at 298.15 K (Hartree): -384.704736
Heat capacity at 298.15 K (cal/mol K): 26.396
Atomization energy at 0 K (kcal/mol): -1777.8861091961
Atomization energy at 298.15 K (kcal/mol): -1789.0181188561
Atomization enthalpy at 298.15 K (kcal/mol): -1798.501034864
Atomization free energy at 298.15 K (kcal/mol): -1661.1744552681