Molecule SMILES: CCC(=O)C(=NC)NC
Rotational constants A, B, C (GHz): 2.1692, 1.19195, 0.78409
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1507.3672
Zero-point vibrational energy (Hartree): 0.179504
Internal energy at 0 K (Hartree): -420.427922
Internal energy at 298.15 K (Hartree): -420.416566
Enthalpy at 298.15 K (Hartree): -420.415622
Free energy at 298.15 K (Hartree): -420.465841
Heat capacity at 298.15 K (cal/mol K): 39.001
Atomization energy at 0 K (kcal/mol): -1952.6279129171
Atomization energy at 298.15 K (kcal/mol): -1964.165293391
Atomization enthalpy at 298.15 K (kcal/mol): -1976.020193419
Atomization free energy at 298.15 K (kcal/mol): -1813.180352901