Molecule SMILES: CCC(=O)C(=NCC)N
Rotational constants A, B, C (GHz): 3.08468, 0.87089, 0.72913
Dipole moment mu (Debye): 1.8743
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1638.4735
Zero-point vibrational energy (Hartree): 0.180317
Internal energy at 0 K (Hartree): -420.443965
Internal energy at 298.15 K (Hartree): -420.433059
Enthalpy at 298.15 K (Hartree): -420.432115
Free energy at 298.15 K (Hartree): -420.480799
Heat capacity at 298.15 K (cal/mol K): 38.712
Atomization energy at 0 K (kcal/mol): -1962.695039804
Atomization energy at 298.15 K (kcal/mol): -1974.5147993281
Atomization enthalpy at 298.15 K (kcal/mol): -1986.369699356
Atomization free energy at 298.15 K (kcal/mol): -1822.566632523