Molecule SMILES: CC(=O)NCCOC=N
Rotational constants A, B, C (GHz): 3.15277, 0.8761, 0.71085
Dipole moment mu (Debye): 4.6037
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1559.7673
Zero-point vibrational energy (Hartree): 0.158337
Internal energy at 0 K (Hartree): -456.383652
Internal energy at 298.15 K (Hartree): -456.373469
Enthalpy at 298.15 K (Hartree): -456.372525
Free energy at 298.15 K (Hartree): -456.421066
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1788.514856638
Atomization energy at 298.15 K (kcal/mol): -1799.010572172
Atomization enthalpy at 298.15 K (kcal/mol): -1809.67948019
Atomization free energy at 298.15 K (kcal/mol): -1661.865342677