Molecule SMILES: CC1C2C3CC3C12CO
Rotational constants A, B, C (GHz): 2.31209, 1.42929, 1.17567
Dipole moment mu (Debye): 1.5029
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1173.1793
Zero-point vibrational energy (Hartree): 0.182145
Internal energy at 0 K (Hartree): -387.005494
Internal energy at 298.15 K (Hartree): -386.996542
Enthalpy at 298.15 K (Hartree): -386.995598
Free energy at 298.15 K (Hartree): -387.039096
Heat capacity at 298.15 K (cal/mol K): 34.662
Atomization energy at 0 K (kcal/mol): -1985.1015036671
Atomization energy at 298.15 K (kcal/mol): -1998.1486707951
Atomization enthalpy at 298.15 K (kcal/mol): -2010.003570823
Atomization free energy at 298.15 K (kcal/mol): -1843.561201136