Molecule SMILES: CC1=CC2CC3(C)C2C13
Rotational constants A, B, C (GHz): 2.87722, 1.5218, 1.22057
Dipole moment mu (Debye): 0.4596
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1124.2526
Zero-point vibrational energy (Hartree): 0.183202
Internal energy at 0 K (Hartree): -349.942279
Internal energy at 298.15 K (Hartree): -349.934163
Enthalpy at 298.15 K (Hartree): -349.933219
Free energy at 298.15 K (Hartree): -349.974334
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -2082.109374995
Atomization energy at 298.15 K (kcal/mol): -2095.6817671561
Atomization enthalpy at 298.15 K (kcal/mol): -2107.536667184
Atomization free energy at 298.15 K (kcal/mol): -1939.8543397131