Molecule SMILES: C1CC2(C1)CCC=C2
Rotational constants A, B, C (GHz): 4.42387, 1.57378, 1.4567
Dipole moment mu (Debye): 0.1406
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 959.5289
Zero-point vibrational energy (Hartree): 0.179129
Internal energy at 0 K (Hartree): -311.87388
Internal energy at 298.15 K (Hartree): -311.866606
Enthalpy at 298.15 K (Hartree): -311.865662
Free energy at 298.15 K (Hartree): -311.905406
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1943.036437852
Atomization energy at 298.15 K (kcal/mol): -1956.248012338
Atomization enthalpy at 298.15 K (kcal/mol): -1967.51054387
Atomization free energy at 298.15 K (kcal/mol): -1809.5765687141