Molecule SMILES: O=CCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.68393, 0.96346, 0.86204
Dipole moment mu (Debye): 2.8801
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1385.9477
Zero-point vibrational energy (Hartree): 0.183385
Internal energy at 0 K (Hartree): -387.104774
Internal energy at 298.15 K (Hartree): -387.096234
Enthalpy at 298.15 K (Hartree): -387.09529
Free energy at 298.15 K (Hartree): -387.138822
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -2047.4005971871
Atomization energy at 298.15 K (kcal/mol): -2060.706298023
Atomization enthalpy at 298.15 K (kcal/mol): -2072.561198051
Atomization free energy at 298.15 K (kcal/mol): -1906.1401636701