Molecule SMILES: CCC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 3.88251, 1.26138, 0.96994
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1218.351
Zero-point vibrational energy (Hartree): 0.151559
Internal energy at 0 K (Hartree): -381.154886
Internal energy at 298.15 K (Hartree): -381.145198
Enthalpy at 298.15 K (Hartree): -381.144254
Free energy at 298.15 K (Hartree): -381.189705
Heat capacity at 298.15 K (cal/mol K): 33.936
Atomization energy at 0 K (kcal/mol): -1685.486036455
Atomization energy at 298.15 K (kcal/mol): -1695.4038162
Atomization enthalpy at 298.15 K (kcal/mol): -1705.480355722
Atomization free energy at 298.15 K (kcal/mol): -1566.591278716