Molecule SMILES: CCC1CC2(CO)CC12
Rotational constants A, B, C (GHz): 3.88033, 0.85259, 0.78457
Dipole moment mu (Debye): 1.5756
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1563.4161
Zero-point vibrational energy (Hartree): 0.205321
Internal energy at 0 K (Hartree): -388.2637
Internal energy at 298.15 K (Hartree): -388.253918
Enthalpy at 298.15 K (Hartree): -388.252974
Free energy at 298.15 K (Hartree): -388.298526
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -2146.785472607
Atomization energy at 298.15 K (kcal/mol): -2161.0889127531
Atomization enthalpy at 298.15 K (kcal/mol): -2174.129804791
Atomization free energy at 298.15 K (kcal/mol): -1992.6422793201