Molecule SMILES: C1C2C3CC1COC23
Rotational constants A, B, C (GHz): 2.99278, 2.77745, 2.34451
Dipole moment mu (Debye): 1.4781
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 716.3825
Zero-point vibrational energy (Hartree): 0.158143
Internal energy at 0 K (Hartree): -347.808316
Internal energy at 298.15 K (Hartree): -347.80248
Enthalpy at 298.15 K (Hartree): -347.801535
Free energy at 298.15 K (Hartree): -347.838023
Heat capacity at 298.15 K (cal/mol K): 24.452
Atomization energy at 0 K (kcal/mol): -1765.561204927
Atomization energy at 298.15 K (kcal/mol): -1777.8974043581
Atomization enthalpy at 298.15 K (kcal/mol): -1787.973316371
Atomization free energy at 298.15 K (kcal/mol): -1644.0748350181