Molecule SMILES: CC(N)C(=O)OC=N
Rotational constants A, B, C (GHz): 4.46936, 1.16233, 0.99624
Dipole moment mu (Debye): 1.047
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1167.5412
Zero-point vibrational energy (Hartree): 0.129173
Internal energy at 0 K (Hartree): -417.086893
Internal energy at 298.15 K (Hartree): -417.077757
Enthalpy at 298.15 K (Hartree): -417.076813
Free energy at 298.15 K (Hartree): -417.121483
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1506.486584169
Atomization energy at 298.15 K (kcal/mol): -1514.973015885
Atomization enthalpy at 298.15 K (kcal/mol): -1523.863563397
Atomization free energy at 298.15 K (kcal/mol): -1400.563064969