Molecule SMILES: CC1=C(CC2(C1)CC2)C
Rotational constants A, B, C (GHz): 2.85436, 1.19784, 0.93058
Dipole moment mu (Debye): 0.3438
Isotropic polarizability alpha (Bohr^3): 93.59
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1366.777
Zero-point vibrational energy (Hartree): 0.205139
Internal energy at 0 K (Hartree): -351.173841
Internal energy at 298.15 K (Hartree): -351.164312
Enthalpy at 298.15 K (Hartree): -351.163368
Free energy at 298.15 K (Hartree): -351.208202
Heat capacity at 298.15 K (cal/mol K): 36.557
Atomization energy at 0 K (kcal/mol): -2227.073994139
Atomization energy at 298.15 K (kcal/mol): -2241.5368215711
Atomization enthalpy at 298.15 K (kcal/mol): -2254.577713609
Atomization free energy at 298.15 K (kcal/mol): -2072.8950328391