Molecule SMILES: CC(=O)C(=O)C(=NC)N
Rotational constants A, B, C (GHz): 2.33794, 1.23218, 0.95864
Dipole moment mu (Debye): 4.265
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1285.174
Zero-point vibrational energy (Hartree): 0.13192
Internal energy at 0 K (Hartree): -455.176523
Internal energy at 298.15 K (Hartree): -455.165881
Enthalpy at 298.15 K (Hartree): -455.164937
Free energy at 298.15 K (Hartree): -455.213132
Heat capacity at 298.15 K (cal/mol K): 36.157
Atomization energy at 0 K (kcal/mol): -1658.882164891
Atomization energy at 298.15 K (kcal/mol): -1667.312748306
Atomization enthalpy at 298.15 K (kcal/mol): -1676.795664314
Atomization free energy at 298.15 K (kcal/mol): -1545.098467957