Molecule SMILES: CC1NC(CC=O)C1=O
Rotational constants A, B, C (GHz): 3.38422, 0.88348, 0.7615
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1484.3799
Zero-point vibrational energy (Hartree): 0.145005
Internal energy at 0 K (Hartree): -439.089131
Internal energy at 298.15 K (Hartree): -439.07956
Enthalpy at 298.15 K (Hartree): -439.078616
Free energy at 298.15 K (Hartree): -439.125104
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1752.6470697071
Atomization energy at 298.15 K (kcal/mol): -1762.6388955141
Atomization enthalpy at 298.15 K (kcal/mol): -1772.714807527
Atomization free energy at 298.15 K (kcal/mol): -1632.0869030821