Molecule SMILES: C1C2CC11CCCC21
Rotational constants A, B, C (GHz): 3.87615, 2.091, 1.80812
Dipole moment mu (Debye): 0.285
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3483
Electronic spatial extent r2 (Bohr^2): 828.6408
Zero-point vibrational energy (Hartree): 0.180677
Internal energy at 0 K (Hartree): -311.814642
Internal energy at 298.15 K (Hartree): -311.808256
Enthalpy at 298.15 K (Hartree): -311.807312
Free energy at 298.15 K (Hartree): -311.845086
Heat capacity at 298.15 K (cal/mol K): 26.829
Atomization energy at 0 K (kcal/mol): -1905.86405971
Atomization energy at 298.15 K (kcal/mol): -1919.632862188
Atomization enthalpy at 298.15 K (kcal/mol): -1930.89539372
Atomization free energy at 298.15 K (kcal/mol): -1771.725225834