Molecule SMILES: CC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.93292, 2.25697, 2.18758
Dipole moment mu (Debye): 0.1012
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0974
HOMO-LUMO gap (Hartree): 0.3808
Electronic spatial extent r2 (Bohr^2): 681.8445
Zero-point vibrational energy (Hartree): 0.149575
Internal energy at 0 K (Hartree): -272.509064
Internal energy at 298.15 K (Hartree): -272.503219
Enthalpy at 298.15 K (Hartree): -272.502275
Free energy at 298.15 K (Hartree): -272.538263
Heat capacity at 298.15 K (cal/mol K): 23.657
Atomization energy at 0 K (kcal/mol): -1618.30178537
Atomization energy at 298.15 K (kcal/mol): -1629.743784476
Atomization enthalpy at 298.15 K (kcal/mol): -1639.227955502
Atomization free energy at 298.15 K (kcal/mol): -1505.879782966