Molecule SMILES: C1C2C1C1CCC21
Rotational constants A, B, C (GHz): 4.98019, 2.80404, 2.60945
Dipole moment mu (Debye): 0.243
Isotropic polarizability alpha (Bohr^3): 66.22
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 620.5174
Zero-point vibrational energy (Hartree): 0.150727
Internal energy at 0 K (Hartree): -272.526778
Internal energy at 298.15 K (Hartree): -272.521262
Enthalpy at 298.15 K (Hartree): -272.520318
Free energy at 298.15 K (Hartree): -272.555607
Heat capacity at 298.15 K (cal/mol K): 23.181
Atomization energy at 0 K (kcal/mol): -1629.417479796
Atomization energy at 298.15 K (kcal/mol): -1641.065929363
Atomization enthalpy at 298.15 K (kcal/mol): -1650.550100389
Atomization free energy at 298.15 K (kcal/mol): -1516.763299062