Molecule SMILES: CCC1(C)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.91229, 1.40934, 1.2533
Dipole moment mu (Debye): 0.2267
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1145.6253
Zero-point vibrational energy (Hartree): 0.20634
Internal energy at 0 K (Hartree): -351.122063
Internal energy at 298.15 K (Hartree): -351.113325
Enthalpy at 298.15 K (Hartree): -351.112381
Free energy at 298.15 K (Hartree): -351.155305
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -2194.5828331371
Atomization energy at 298.15 K (kcal/mol): -2209.5420201881
Atomization enthalpy at 298.15 K (kcal/mol): -2222.582912226
Atomization free energy at 298.15 K (kcal/mol): -2039.7016892661