Molecule SMILES: Cc1cnoc1CCO
Rotational constants A, B, C (GHz): 2.98715, 1.01062, 0.79674
Dipole moment mu (Debye): 2.7855
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1420.9892
Zero-point vibrational energy (Hartree): 0.146841
Internal energy at 0 K (Hartree): -439.084341
Internal energy at 298.15 K (Hartree): -439.074981
Enthalpy at 298.15 K (Hartree): -439.074037
Free energy at 298.15 K (Hartree): -439.119822
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1749.6413015971
Atomization energy at 298.15 K (kcal/mol): -1759.765531803
Atomization enthalpy at 298.15 K (kcal/mol): -1769.841443816
Atomization free energy at 298.15 K (kcal/mol): -1628.7724005441