Molecule SMILES: CC1CCC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.64373, 1.10077, 0.96544
Dipole moment mu (Debye): 0.2837
Isotropic polarizability alpha (Bohr^3): 93.57
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1337.5191
Zero-point vibrational energy (Hartree): 0.20743
Internal energy at 0 K (Hartree): -351.170606
Internal energy at 298.15 K (Hartree): -351.161993
Enthalpy at 298.15 K (Hartree): -351.161049
Free energy at 298.15 K (Hartree): -351.203494
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -2225.0440025241
Atomization energy at 298.15 K (kcal/mol): -2240.0816282001
Atomization enthalpy at 298.15 K (kcal/mol): -2253.122520238
Atomization free energy at 298.15 K (kcal/mol): -2069.940720467