Molecule SMILES: CC1C2C1C1CCCC21
Rotational constants A, B, C (GHz): 3.29065, 1.22091, 1.16201
Dipole moment mu (Debye): 0.1491
Isotropic polarizability alpha (Bohr^3): 88.51
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1217.5677
Zero-point vibrational energy (Hartree): 0.208663
Internal energy at 0 K (Hartree): -351.142954
Internal energy at 298.15 K (Hartree): -351.135013
Enthalpy at 298.15 K (Hartree): -351.134069
Free energy at 298.15 K (Hartree): -351.175028
Heat capacity at 298.15 K (cal/mol K): 32.727
Atomization energy at 0 K (kcal/mol): -2207.692123656
Atomization energy at 298.15 K (kcal/mol): -2223.1514353801
Atomization enthalpy at 298.15 K (kcal/mol): -2236.192327418
Atomization free energy at 298.15 K (kcal/mol): -2052.0780492731