Molecule SMILES: C1C2C3CCC2C13
Rotational constants A, B, C (GHz): 5.67802, 2.90687, 2.55661
Dipole moment mu (Debye): 0.1455
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.1043
HOMO-LUMO gap (Hartree): 0.3897
Electronic spatial extent r2 (Bohr^2): 609.5046
Zero-point vibrational energy (Hartree): 0.152
Internal energy at 0 K (Hartree): -272.550818
Internal energy at 298.15 K (Hartree): -272.545676
Enthalpy at 298.15 K (Hartree): -272.544732
Free energy at 298.15 K (Hartree): -272.579337
Heat capacity at 298.15 K (cal/mol K): 21.687
Atomization energy at 0 K (kcal/mol): -1644.502796156
Atomization energy at 298.15 K (kcal/mol): -1656.3859340891
Atomization enthalpy at 298.15 K (kcal/mol): -1665.870105115
Atomization free energy at 298.15 K (kcal/mol): -1531.654087632