Molecule SMILES: CC12CCC1CC2CO
Rotational constants A, B, C (GHz): 2.55382, 1.19689, 1.06194
Dipole moment mu (Debye): 1.2775
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1284.7494
Zero-point vibrational energy (Hartree): 0.205608
Internal energy at 0 K (Hartree): -388.263936
Internal energy at 298.15 K (Hartree): -388.254472
Enthalpy at 298.15 K (Hartree): -388.253528
Free energy at 298.15 K (Hartree): -388.298326
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -2146.9335647311
Atomization energy at 298.15 K (kcal/mol): -2161.4365527391
Atomization enthalpy at 298.15 K (kcal/mol): -2174.477444777
Atomization free energy at 298.15 K (kcal/mol): -1992.51677752