Molecule SMILES: COC1CC(=O)C1C
Rotational constants A, B, C (GHz): 3.21714, 1.58085, 1.23009
Dipole moment mu (Debye): 3.2657
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1031.4407
Zero-point vibrational energy (Hartree): 0.151406
Internal energy at 0 K (Hartree): -384.940458
Internal energy at 298.15 K (Hartree): -384.931679
Enthalpy at 298.15 K (Hartree): -384.930735
Free energy at 298.15 K (Hartree): -384.974086
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1711.805646442
Atomization energy at 298.15 K (kcal/mol): -1722.294459377
Atomization enthalpy at 298.15 K (kcal/mol): -1732.370998899
Atomization free energy at 298.15 K (kcal/mol): -1592.52371565