Molecule SMILES: C1C2C1C1CCCC21
Rotational constants A, B, C (GHz): 3.86211, 1.99972, 1.72407
Dipole moment mu (Debye): 0.2471
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 849.5564
Zero-point vibrational energy (Hartree): 0.18086
Internal energy at 0 K (Hartree): -311.851344
Internal energy at 298.15 K (Hartree): -311.844954
Enthalpy at 298.15 K (Hartree): -311.84401
Free energy at 298.15 K (Hartree): -311.88152
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1928.894895028
Atomization energy at 298.15 K (kcal/mol): -1942.66118747
Atomization enthalpy at 298.15 K (kcal/mol): -1953.923719002
Atomization free energy at 298.15 K (kcal/mol): -1794.5878887401