Molecule SMILES: COC1CC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.84294, 1.33871, 1.03111
Dipole moment mu (Debye): 2.6994
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1150.4056
Zero-point vibrational energy (Hartree): 0.123858
Internal energy at 0 K (Hartree): -475.064521
Internal energy at 298.15 K (Hartree): -475.056158
Enthalpy at 298.15 K (Hartree): -475.055213
Free energy at 298.15 K (Hartree): -475.09822
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1600.8708403681
Atomization energy at 298.15 K (kcal/mol): -1609.8429640501
Atomization enthalpy at 298.15 K (kcal/mol): -1618.732256544
Atomization free energy at 298.15 K (kcal/mol): -1491.998656377