Molecule SMILES: O=CCC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.58778, 1.08831, 1.04583
Dipole moment mu (Debye): 2.5183
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1217.9086
Zero-point vibrational energy (Hartree): 0.159358
Internal energy at 0 K (Hartree): -385.849161
Internal energy at 298.15 K (Hartree): -385.841232
Enthalpy at 298.15 K (Hartree): -385.840288
Free energy at 298.15 K (Hartree): -385.882607
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1887.343759084
Atomization energy at 298.15 K (kcal/mol): -1899.255762431
Atomization enthalpy at 298.15 K (kcal/mol): -1909.924670449
Atomization free energy at 298.15 K (kcal/mol): -1759.0765269211