Molecule SMILES: CC1=CC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.87836, 1.72209, 1.45888
Dipole moment mu (Debye): 0.2464
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1010.4763
Zero-point vibrational energy (Hartree): 0.185334
Internal energy at 0 K (Hartree): -349.9352
Internal energy at 298.15 K (Hartree): -349.928064
Enthalpy at 298.15 K (Hartree): -349.92712
Free energy at 298.15 K (Hartree): -349.966224
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -2077.6672387841
Atomization energy at 298.15 K (kcal/mol): -2091.8545897651
Atomization enthalpy at 298.15 K (kcal/mol): -2103.709489793
Atomization free energy at 298.15 K (kcal/mol): -1934.7652417231