Molecule SMILES: CC(=NC)NC(=O)C
Rotational constants A, B, C (GHz): 4.83492, 1.1183, 0.9238
Dipole moment mu (Debye): 1.3289
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1264.5078
Zero-point vibrational energy (Hartree): 0.151131
Internal energy at 0 K (Hartree): -381.168573
Internal energy at 298.15 K (Hartree): -381.158469
Enthalpy at 298.15 K (Hartree): -381.157525
Free energy at 298.15 K (Hartree): -381.205716
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1694.074752138
Atomization energy at 298.15 K (kcal/mol): -1703.731488139
Atomization enthalpy at 298.15 K (kcal/mol): -1713.808027661
Atomization free energy at 298.15 K (kcal/mol): -1576.638325315