Molecule SMILES: COC1(C)CC1C=O
Rotational constants A, B, C (GHz): 3.34016, 1.37336, 1.18855
Dipole moment mu (Debye): 4.292
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1078.7963
Zero-point vibrational energy (Hartree): 0.150674
Internal energy at 0 K (Hartree): -384.929817
Internal energy at 298.15 K (Hartree): -384.920762
Enthalpy at 298.15 K (Hartree): -384.919818
Free energy at 298.15 K (Hartree): -384.963517
Heat capacity at 298.15 K (cal/mol K): 32.283
Atomization energy at 0 K (kcal/mol): -1705.1283231731
Atomization energy at 298.15 K (kcal/mol): -1715.443943624
Atomization enthalpy at 298.15 K (kcal/mol): -1725.520483146
Atomization free energy at 298.15 K (kcal/mol): -1585.8915730291