Molecule SMILES: CCC1CCC2CC12O
Rotational constants A, B, C (GHz): 2.40246, 1.34646, 1.02364
Dipole moment mu (Debye): 1.2149
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1281.7241
Zero-point vibrational energy (Hartree): 0.2063
Internal energy at 0 K (Hartree): -388.298259
Internal energy at 298.15 K (Hartree): -388.289026
Enthalpy at 298.15 K (Hartree): -388.288081
Free energy at 298.15 K (Hartree): -388.331843
Heat capacity at 298.15 K (cal/mol K): 36.296
Atomization energy at 0 K (kcal/mol): -2168.471556138
Atomization energy at 298.15 K (kcal/mol): -2183.1194987251
Atomization enthalpy at 298.15 K (kcal/mol): -2196.159763254
Atomization free energy at 298.15 K (kcal/mol): -2013.5489966731