Molecule SMILES: COC1C2C3C1CC23O
Rotational constants A, B, C (GHz): 4.59488, 1.08764, 1.00098
Dipole moment mu (Debye): 1.6682
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1225.7194
Zero-point vibrational energy (Hartree): 0.158482
Internal energy at 0 K (Hartree): -422.953326
Internal energy at 298.15 K (Hartree): -422.945086
Enthalpy at 298.15 K (Hartree): -422.944142
Free energy at 298.15 K (Hartree): -422.985918
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1816.0323813061
Atomization energy at 298.15 K (kcal/mol): -1827.748601845
Atomization enthalpy at 298.15 K (kcal/mol): -1838.417509863
Atomization free energy at 298.15 K (kcal/mol): -1686.9732327851