Molecule SMILES: CCCC(=O)C(=N)NC
Rotational constants A, B, C (GHz): 4.44192, 0.72296, 0.63139
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1825.0306
Zero-point vibrational energy (Hartree): 0.18039
Internal energy at 0 K (Hartree): -420.442752
Internal energy at 298.15 K (Hartree): -420.431679
Enthalpy at 298.15 K (Hartree): -420.430735
Free energy at 298.15 K (Hartree): -420.480306
Heat capacity at 298.15 K (cal/mol K): 38.154
Atomization energy at 0 K (kcal/mol): -1961.9338713871
Atomization energy at 298.15 K (kcal/mol): -1973.648836908
Atomization enthalpy at 298.15 K (kcal/mol): -1985.5037369361
Atomization free energy at 298.15 K (kcal/mol): -1822.257270586