Molecule SMILES: O=CCC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.93031, 1.01185, 0.94536
Dipole moment mu (Debye): 2.8933
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1284.8079
Zero-point vibrational energy (Hartree): 0.158007
Internal energy at 0 K (Hartree): -385.824935
Internal energy at 298.15 K (Hartree): -385.816659
Enthalpy at 298.15 K (Hartree): -385.815715
Free energy at 298.15 K (Hartree): -385.858725
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1872.14172605
Atomization energy at 298.15 K (kcal/mol): -1883.8359837741
Atomization enthalpy at 298.15 K (kcal/mol): -1894.504891792
Atomization free energy at 298.15 K (kcal/mol): -1744.090356983