Molecule SMILES: O=C1CC23CC12CCC3
Rotational constants A, B, C (GHz): 2.90338, 1.59869, 1.37782
Dipole moment mu (Debye): 3.4576
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1007.9119
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -385.891158
Internal energy at 298.15 K (Hartree): -385.883875
Enthalpy at 298.15 K (Hartree): -385.88293
Free energy at 298.15 K (Hartree): -385.922718
Heat capacity at 298.15 K (cal/mol K): 29.7
Atomization energy at 0 K (kcal/mol): -1913.6972545571
Atomization energy at 298.15 K (kcal/mol): -1926.014628718
Atomization enthalpy at 298.15 K (kcal/mol): -1936.682909227
Atomization free energy at 298.15 K (kcal/mol): -1784.24654042