Molecule SMILES: CN=C1CCOC(=O)O1
Rotational constants A, B, C (GHz): 2.79293, 1.38369, 0.96736
Dipole moment mu (Debye): 3.672
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1182.697
Zero-point vibrational energy (Hartree): 0.124186
Internal energy at 0 K (Hartree): -475.074715
Internal energy at 298.15 K (Hartree): -475.066285
Enthalpy at 298.15 K (Hartree): -475.065341
Free energy at 298.15 K (Hartree): -475.108915
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1607.2676671141
Atomization energy at 298.15 K (kcal/mol): -1616.197747693
Atomization enthalpy at 298.15 K (kcal/mol): -1625.087667696
Atomization free energy at 298.15 K (kcal/mol): -1498.709865132