Molecule SMILES: CC1C2C3CC2(CO)C13
Rotational constants A, B, C (GHz): 3.154, 1.24845, 1.06066
Dipole moment mu (Debye): 1.3847
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1222.1624
Zero-point vibrational energy (Hartree): 0.18213
Internal energy at 0 K (Hartree): -387.012312
Internal energy at 298.15 K (Hartree): -387.003693
Enthalpy at 298.15 K (Hartree): -387.002749
Free energy at 298.15 K (Hartree): -387.045461
Heat capacity at 298.15 K (cal/mol K): 33.482
Atomization energy at 0 K (kcal/mol): -1989.3798600291
Atomization energy at 298.15 K (kcal/mol): -2002.6359876541
Atomization enthalpy at 298.15 K (kcal/mol): -2014.490887682
Atomization free energy at 298.15 K (kcal/mol): -1847.5552959211