Molecule SMILES: C1C2C1C1CCC2CC1
Rotational constants A, B, C (GHz): 2.34063, 1.83411, 1.81475
Dipole moment mu (Debye): 0.1388
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 974.1549
Zero-point vibrational energy (Hartree): 0.211807
Internal energy at 0 K (Hartree): -351.170814
Internal energy at 298.15 K (Hartree): -351.163894
Enthalpy at 298.15 K (Hartree): -351.16295
Free energy at 298.15 K (Hartree): -351.201488
Heat capacity at 298.15 K (cal/mol K): 30.509
Atomization energy at 0 K (kcal/mol): -2225.1745243961
Atomization energy at 298.15 K (kcal/mol): -2241.2745228091
Atomization enthalpy at 298.15 K (kcal/mol): -2254.315414847
Atomization free energy at 298.15 K (kcal/mol): -2068.681937413