Molecule SMILES: CCC1C2CC1(C)C=C2
Rotational constants A, B, C (GHz): 2.51172, 1.40364, 1.11461
Dipole moment mu (Debye): 0.3024
Isotropic polarizability alpha (Bohr^3): 90.11
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1231.0251
Zero-point vibrational energy (Hartree): 0.20596
Internal energy at 0 K (Hartree): -351.131535
Internal energy at 298.15 K (Hartree): -351.122645
Enthalpy at 298.15 K (Hartree): -351.121701
Free energy at 298.15 K (Hartree): -351.164705
Heat capacity at 298.15 K (cal/mol K): 35.554
Atomization energy at 0 K (kcal/mol): -2200.526598385
Atomization energy at 298.15 K (kcal/mol): -2215.3904040681
Atomization enthalpy at 298.15 K (kcal/mol): -2228.431296106
Atomization free energy at 298.15 K (kcal/mol): -2045.6002738661