Molecule SMILES: C1COCc2c1onn2
Rotational constants A, B, C (GHz): 3.5898, 1.56172, 1.13023
Dipole moment mu (Debye): 3.563
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1005.0279
Zero-point vibrational energy (Hartree): 0.114668
Internal energy at 0 K (Hartree): -453.927003
Internal energy at 298.15 K (Hartree): -453.920288
Enthalpy at 298.15 K (Hartree): -453.919343
Free energy at 298.15 K (Hartree): -453.958202
Heat capacity at 298.15 K (cal/mol K): 25.884
Atomization energy at 0 K (kcal/mol): -1502.6487391251
Atomization energy at 298.15 K (kcal/mol): -1511.7664448951
Atomization enthalpy at 298.15 K (kcal/mol): -1520.0627413841
Atomization free energy at 298.15 K (kcal/mol): -1398.8411802731