Molecule SMILES: O=C1CCC11C2CCC12
Rotational constants A, B, C (GHz): 2.95883, 1.53424, 1.21471
Dipole moment mu (Debye): 2.7542
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1075.0925
Zero-point vibrational energy (Hartree): 0.159573
Internal energy at 0 K (Hartree): -385.870733
Internal energy at 298.15 K (Hartree): -385.862841
Enthalpy at 298.15 K (Hartree): -385.861896
Free energy at 298.15 K (Hartree): -385.903385
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1900.880383232
Atomization energy at 298.15 K (kcal/mol): -1912.815604412
Atomization enthalpy at 298.15 K (kcal/mol): -1923.483884921
Atomization free energy at 298.15 K (kcal/mol): -1772.114908923