Molecule SMILES: CCC(=O)NC(=NC)C
Rotational constants A, B, C (GHz): 4.64796, 0.7393, 0.64802
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1780.9535
Zero-point vibrational energy (Hartree): 0.179733
Internal energy at 0 K (Hartree): -420.457667
Internal energy at 298.15 K (Hartree): -420.44633
Enthalpy at 298.15 K (Hartree): -420.445385
Free energy at 298.15 K (Hartree): -420.496429
Heat capacity at 298.15 K (cal/mol K): 38.405
Atomization energy at 0 K (kcal/mol): -1971.2931681221
Atomization energy at 298.15 K (kcal/mol): -1982.842471267
Atomization enthalpy at 298.15 K (kcal/mol): -1994.696743786
Atomization free energy at 298.15 K (kcal/mol): -1832.374598193