Molecule SMILES: C1C2C1C1CCC2C1
Rotational constants A, B, C (GHz): 3.22037, 2.34841, 2.33503
Dipole moment mu (Debye): 0.1709
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 761.8176
Zero-point vibrational energy (Hartree): 0.182205
Internal energy at 0 K (Hartree): -311.867506
Internal energy at 298.15 K (Hartree): -311.861703
Enthalpy at 298.15 K (Hartree): -311.860759
Free energy at 298.15 K (Hartree): -311.896837
Heat capacity at 298.15 K (cal/mol K): 25.989
Atomization energy at 0 K (kcal/mol): -1939.036695486
Atomization energy at 298.15 K (kcal/mol): -1953.171335711
Atomization enthalpy at 298.15 K (kcal/mol): -1964.433867243
Atomization free energy at 298.15 K (kcal/mol): -1804.1994440931