Molecule SMILES: C1C2C1C1CC2CCC1
Rotational constants A, B, C (GHz): 2.42681, 1.80578, 1.66841
Dipole moment mu (Debye): 0.1719
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 993.5728
Zero-point vibrational energy (Hartree): 0.211571
Internal energy at 0 K (Hartree): -351.15846
Internal energy at 298.15 K (Hartree): -351.151546
Enthalpy at 298.15 K (Hartree): -351.150601
Free energy at 298.15 K (Hartree): -351.1892
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -2217.42227821
Atomization energy at 298.15 K (kcal/mol): -2233.5260416771
Atomization enthalpy at 298.15 K (kcal/mol): -2246.566306206
Atomization free energy at 298.15 K (kcal/mol): -2060.9711068211