Molecule SMILES: CCC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.40257, 1.40731, 1.05185
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1229.9458
Zero-point vibrational energy (Hartree): 0.181917
Internal energy at 0 K (Hartree): -387.041335
Internal energy at 298.15 K (Hartree): -387.032636
Enthalpy at 298.15 K (Hartree): -387.031692
Free energy at 298.15 K (Hartree): -387.074743
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -2007.5920537361
Atomization energy at 298.15 K (kcal/mol): -2020.7979806411
Atomization enthalpy at 298.15 K (kcal/mol): -2032.652880669
Atomization free energy at 298.15 K (kcal/mol): -1865.9300144591