Molecule SMILES: CCC12CC1CC2CO
Rotational constants A, B, C (GHz): 2.15467, 1.27742, 0.94159
Dipole moment mu (Debye): 1.2138
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1358.0577
Zero-point vibrational energy (Hartree): 0.20519
Internal energy at 0 K (Hartree): -388.262096
Internal energy at 298.15 K (Hartree): -388.252272
Enthalpy at 298.15 K (Hartree): -388.251328
Free energy at 298.15 K (Hartree): -388.296908
Heat capacity at 298.15 K (cal/mol K): 36.985
Atomization energy at 0 K (kcal/mol): -2145.7789481711
Atomization energy at 298.15 K (kcal/mol): -2160.0560329391
Atomization enthalpy at 298.15 K (kcal/mol): -2173.096924977
Atomization free energy at 298.15 K (kcal/mol): -1991.626969758