Molecule SMILES: O=CCC1C2CCC12
Rotational constants A, B, C (GHz): 5.11848, 1.14428, 1.11718
Dipole moment mu (Debye): 3.1006
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1109.221
Zero-point vibrational energy (Hartree): 0.153724
Internal energy at 0 K (Hartree): -347.78077
Internal energy at 298.15 K (Hartree): -347.773099
Enthalpy at 298.15 K (Hartree): -347.772155
Free energy at 298.15 K (Hartree): -347.813708
Heat capacity at 298.15 K (cal/mol K): 28.317
Atomization energy at 0 K (kcal/mol): -1748.2758420131
Atomization energy at 298.15 K (kcal/mol): -1759.460562429
Atomization enthalpy at 298.15 K (kcal/mol): -1769.537101951
Atomization free energy at 298.15 K (kcal/mol): -1628.8169536831