Molecule SMILES: O=C1C2CC3C2CCC13
Rotational constants A, B, C (GHz): 2.36083, 2.18205, 1.60734
Dipole moment mu (Debye): 3.1158
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 914.8886
Zero-point vibrational energy (Hartree): 0.163304
Internal energy at 0 K (Hartree): -385.912815
Internal energy at 298.15 K (Hartree): -385.906287
Enthalpy at 298.15 K (Hartree): -385.905343
Free energy at 298.15 K (Hartree): -385.943502
Heat capacity at 298.15 K (cal/mol K): 27.48
Atomization energy at 0 K (kcal/mol): -1927.2872169701
Atomization energy at 298.15 K (kcal/mol): -1940.078360426
Atomization enthalpy at 298.15 K (kcal/mol): -1950.747268444
Atomization free energy at 298.15 K (kcal/mol): -1797.288687476