Molecule SMILES: O=C1C2C=CC11CCC21
Rotational constants A, B, C (GHz): 2.59625, 1.98799, 1.65383
Dipole moment mu (Debye): 2.3999
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 891.3475
Zero-point vibrational energy (Hartree): 0.137144
Internal energy at 0 K (Hartree): -384.634763
Internal energy at 298.15 K (Hartree): -384.628034
Enthalpy at 298.15 K (Hartree): -384.62709
Free energy at 298.15 K (Hartree): -384.665504
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1753.1497044161
Atomization energy at 298.15 K (kcal/mol): -1764.0376130751
Atomization enthalpy at 298.15 K (kcal/mol): -1773.520529083
Atomization free energy at 298.15 K (kcal/mol): -1636.55602218