Molecule SMILES: CC12CC3CC(C1)C3C2
Rotational constants A, B, C (GHz): 2.99239, 1.61898, 1.57357
Dipole moment mu (Debye): 0.1356
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.349
Electronic spatial extent r2 (Bohr^2): 1013.0939
Zero-point vibrational energy (Hartree): 0.209806
Internal energy at 0 K (Hartree): -351.180363
Internal energy at 298.15 K (Hartree): -351.17321
Enthalpy at 298.15 K (Hartree): -351.172266
Free energy at 298.15 K (Hartree): -351.211165
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -2231.166607837
Atomization energy at 298.15 K (kcal/mol): -2247.1203966531
Atomization enthalpy at 298.15 K (kcal/mol): -2260.161288691
Atomization free energy at 298.15 K (kcal/mol): -2074.7543420061