Molecule SMILES: CC(=NC)OC
Rotational constants A, B, C (GHz): 5.62304, 2.78995, 1.93208
Dipole moment mu (Debye): 0.8775
Isotropic polarizability alpha (Bohr^3): 55.68
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 667.2341
Zero-point vibrational energy (Hartree): 0.129176
Internal energy at 0 K (Hartree): -287.697316
Internal energy at 298.15 K (Hartree): -287.689416
Enthalpy at 298.15 K (Hartree): -287.688472
Free energy at 298.15 K (Hartree): -287.729866
Heat capacity at 298.15 K (cal/mol K): 25.912
Atomization energy at 0 K (kcal/mol): -1354.999636479
Atomization energy at 298.15 K (kcal/mol): -1363.373116575
Atomization enthalpy at 298.15 K (kcal/mol): -1371.6719231
Atomization free energy at 298.15 K (kcal/mol): -1259.928885434