Molecule SMILES: C1C2C3CCCC2C13
Rotational constants A, B, C (GHz): 3.99497, 2.13247, 1.74207
Dipole moment mu (Debye): 0.2265
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3701
Electronic spatial extent r2 (Bohr^2): 831.6364
Zero-point vibrational energy (Hartree): 0.181448
Internal energy at 0 K (Hartree): -311.840567
Internal energy at 298.15 K (Hartree): -311.834465
Enthalpy at 298.15 K (Hartree): -311.833521
Free energy at 298.15 K (Hartree): -311.87036
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1922.1322305351
Atomization energy at 298.15 K (kcal/mol): -1936.0792455691
Atomization enthalpy at 298.15 K (kcal/mol): -1947.341777101
Atomization free energy at 298.15 K (kcal/mol): -1787.5848883001