Molecule SMILES: CC1C2C3CCC2(C)C13
Rotational constants A, B, C (GHz): 2.67283, 1.63794, 1.18613
Dipole moment mu (Debye): 0.0792
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0986
HOMO-LUMO gap (Hartree): 0.3737
Electronic spatial extent r2 (Bohr^2): 1146.7173
Zero-point vibrational energy (Hartree): 0.207248
Internal energy at 0 K (Hartree): -351.132523
Internal energy at 298.15 K (Hartree): -351.124255
Enthalpy at 298.15 K (Hartree): -351.123311
Free energy at 298.15 K (Hartree): -351.164641
Heat capacity at 298.15 K (cal/mol K): 33.855
Atomization energy at 0 K (kcal/mol): -2201.146577277
Atomization energy at 298.15 K (kcal/mol): -2216.4006935581
Atomization enthalpy at 298.15 K (kcal/mol): -2229.441585596
Atomization free energy at 298.15 K (kcal/mol): -2045.5601132901