Molecule SMILES: CC12CC3C1C2C31CO1
Rotational constants A, B, C (GHz): 3.81697, 1.31681, 1.27129
Dipole moment mu (Debye): 2.0754
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1078.312
Zero-point vibrational energy (Hartree): 0.159239
Internal energy at 0 K (Hartree): -385.822356
Internal energy at 298.15 K (Hartree): -385.814799
Enthalpy at 298.15 K (Hartree): -385.813855
Free energy at 298.15 K (Hartree): -385.853953
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1870.5233803391
Atomization energy at 298.15 K (kcal/mol): -1882.6688170341
Atomization enthalpy at 298.15 K (kcal/mol): -1893.337725052
Atomization free energy at 298.15 K (kcal/mol): -1741.0958840351