Molecule SMILES: C1CC23C=CC4C2C1C34
Rotational constants A, B, C (GHz): 3.76445, 1.89029, 1.50301
Dipole moment mu (Debye): 0.2312
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 905.0349
Zero-point vibrational energy (Hartree): 0.162778
Internal energy at 0 K (Hartree): -348.707761
Internal energy at 298.15 K (Hartree): -348.701723
Enthalpy at 298.15 K (Hartree): -348.700779
Free energy at 298.15 K (Hartree): -348.737636
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1935.289839247
Atomization energy at 298.15 K (kcal/mol): -1948.3890896221
Atomization enthalpy at 298.15 K (kcal/mol): -1959.05799764
Atomization free energy at 298.15 K (kcal/mol): -1805.0377961171