Molecule SMILES: CC12C3C4CC1CC2C34
Rotational constants A, B, C (GHz): 2.49739, 2.0033, 1.77515
Dipole moment mu (Debye): 0.2677
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0948
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 931.8689
Zero-point vibrational energy (Hartree): 0.185422
Internal energy at 0 K (Hartree): -349.928395
Internal energy at 298.15 K (Hartree): -349.921468
Enthalpy at 298.15 K (Hartree): -349.920524
Free energy at 298.15 K (Hartree): -349.959066
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -2073.3970400391
Atomization energy at 298.15 K (kcal/mol): -2087.7155404011
Atomization enthalpy at 298.15 K (kcal/mol): -2099.570440429
Atomization free energy at 298.15 K (kcal/mol): -1930.2735323011