Molecule SMILES: CCC12CC(C)(C1)C2C
Rotational constants A, B, C (GHz): 2.6045, 1.22357, 0.99582
Dipole moment mu (Debye): 0.1295
Isotropic polarizability alpha (Bohr^3): 93.95
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3635
Electronic spatial extent r2 (Bohr^2): 1364.7506
Zero-point vibrational energy (Hartree): 0.227885
Internal energy at 0 K (Hartree): -352.32849
Internal energy at 298.15 K (Hartree): -352.318384
Enthalpy at 298.15 K (Hartree): -352.31744
Free energy at 298.15 K (Hartree): -352.363023
Heat capacity at 298.15 K (cal/mol K): 38.942
Atomization energy at 0 K (kcal/mol): -2323.775013566
Atomization energy at 298.15 K (kcal/mol): -2339.6528737931
Atomization enthalpy at 298.15 K (kcal/mol): -2353.879757841
Atomization free energy at 298.15 K (kcal/mol): -2156.3330220421