Molecule SMILES: CC12CC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.29677, 2.28547, 1.94193
Dipole moment mu (Debye): 0.0576
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 761.4002
Zero-point vibrational energy (Hartree): 0.155747
Internal energy at 0 K (Hartree): -310.630625
Internal energy at 298.15 K (Hartree): -310.624467
Enthalpy at 298.15 K (Hartree): -310.623523
Free energy at 298.15 K (Hartree): -310.660302
Heat capacity at 298.15 K (cal/mol K): 26.203
Atomization energy at 0 K (kcal/mol): -1790.734355971
Atomization energy at 298.15 K (kcal/mol): -1802.869125013
Atomization enthalpy at 298.15 K (kcal/mol): -1812.945664535
Atomization free energy at 298.15 K (kcal/mol): -1669.485184464