Molecule SMILES: CC1C2CC3C2C13CO
Rotational constants A, B, C (GHz): 2.4895, 1.53096, 1.21782
Dipole moment mu (Debye): 1.6184
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1119.9144
Zero-point vibrational energy (Hartree): 0.182761
Internal energy at 0 K (Hartree): -387.036771
Internal energy at 298.15 K (Hartree): -387.02812
Enthalpy at 298.15 K (Hartree): -387.027176
Free energy at 298.15 K (Hartree): -387.069966
Heat capacity at 298.15 K (cal/mol K): 33.621
Atomization energy at 0 K (kcal/mol): -2004.7281026601
Atomization energy at 298.15 K (kcal/mol): -2017.9641499971
Atomization enthalpy at 298.15 K (kcal/mol): -2029.819050025
Atomization free energy at 298.15 K (kcal/mol): -1862.9324039661