Molecule SMILES: CC12C3C1C1C3C21CO
Rotational constants A, B, C (GHz): 2.61463, 1.60852, 1.23365
Dipole moment mu (Debye): 1.671
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1070.8083
Zero-point vibrational energy (Hartree): 0.157679
Internal energy at 0 K (Hartree): -385.777001
Internal energy at 298.15 K (Hartree): -385.768533
Enthalpy at 298.15 K (Hartree): -385.767589
Free energy at 298.15 K (Hartree): -385.81004
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1842.062709644
Atomization energy at 298.15 K (kcal/mol): -1853.6364856401
Atomization enthalpy at 298.15 K (kcal/mol): -1864.305393658
Atomization free energy at 298.15 K (kcal/mol): -1713.5400813181