Molecule SMILES: CCC1C2C(C)CC12O
Rotational constants A, B, C (GHz): 1.9052, 1.4601, 1.00036
Dipole moment mu (Debye): 1.2179
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1322.5622
Zero-point vibrational energy (Hartree): 0.204435
Internal energy at 0 K (Hartree): -388.263387
Internal energy at 298.15 K (Hartree): -388.253401
Enthalpy at 298.15 K (Hartree): -388.252457
Free energy at 298.15 K (Hartree): -388.297945
Heat capacity at 298.15 K (cal/mol K): 38.012
Atomization energy at 0 K (kcal/mol): -2146.5890622901
Atomization energy at 298.15 K (kcal/mol): -2160.7644906001
Atomization enthalpy at 298.15 K (kcal/mol): -2173.805382638
Atomization free energy at 298.15 K (kcal/mol): -1992.2776965911