Molecule SMILES: CC12CC3C1CC23CO
Rotational constants A, B, C (GHz): 2.61099, 1.36524, 1.31738
Dipole moment mu (Debye): 1.4909
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1123.8442
Zero-point vibrational energy (Hartree): 0.181869
Internal energy at 0 K (Hartree): -387.01721
Internal energy at 298.15 K (Hartree): -387.00848
Enthalpy at 298.15 K (Hartree): -387.007536
Free energy at 298.15 K (Hartree): -387.050353
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1992.453399111
Atomization energy at 298.15 K (kcal/mol): -2005.6398732371
Atomization enthalpy at 298.15 K (kcal/mol): -2017.494773265
Atomization free energy at 298.15 K (kcal/mol): -1850.625069949