Molecule SMILES: CCC1C2C3CC3C12O
Rotational constants A, B, C (GHz): 2.4063, 1.35302, 1.04866
Dipole moment mu (Debye): 1.1864
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1248.0216
Zero-point vibrational energy (Hartree): 0.181443
Internal energy at 0 K (Hartree): -387.006195
Internal energy at 298.15 K (Hartree): -386.997249
Enthalpy at 298.15 K (Hartree): -386.996304
Free energy at 298.15 K (Hartree): -387.039952
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -1985.5413874761
Atomization energy at 298.15 K (kcal/mol): -1998.5923196581
Atomization enthalpy at 298.15 K (kcal/mol): -2010.446592177
Atomization free energy at 298.15 K (kcal/mol): -1844.0983488401