Molecule SMILES: CC(=O)C1OCOC1=N
Rotational constants A, B, C (GHz): 2.45808, 1.6272, 1.15861
Dipole moment mu (Debye): 1.0007
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1063.4796
Zero-point vibrational energy (Hartree): 0.123513
Internal energy at 0 K (Hartree): -475.050179
Internal energy at 298.15 K (Hartree): -475.041709
Enthalpy at 298.15 K (Hartree): -475.040764
Free energy at 298.15 K (Hartree): -475.083871
Heat capacity at 298.15 K (cal/mol K): 30.172
Atomization energy at 0 K (kcal/mol): -1591.8711062901
Atomization energy at 298.15 K (kcal/mol): -1600.7760865091
Atomization enthalpy at 298.15 K (kcal/mol): -1609.6653790031
Atomization free energy at 298.15 K (kcal/mol): -1482.994529736