Molecule SMILES: CC1C2C3CCCC2C13
Rotational constants A, B, C (GHz): 3.69424, 1.31346, 1.13701
Dipole moment mu (Debye): 0.0868
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.3694
Electronic spatial extent r2 (Bohr^2): 1185.1195
Zero-point vibrational energy (Hartree): 0.209224
Internal energy at 0 K (Hartree): -351.128847
Internal energy at 298.15 K (Hartree): -351.121148
Enthalpy at 298.15 K (Hartree): -351.120203
Free energy at 298.15 K (Hartree): -351.160508
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -2198.8398541931
Atomization energy at 298.15 K (kcal/mol): -2214.4510230951
Atomization enthalpy at 298.15 K (kcal/mol): -2227.491287624
Atomization free energy at 298.15 K (kcal/mol): -2042.9666185931