Molecule SMILES: CC(=NC)NC(=O)C#C
Rotational constants A, B, C (GHz): 3.85729, 0.85285, 0.70444
Dipole moment mu (Debye): 1.727
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1562.9227
Zero-point vibrational energy (Hartree): 0.132838
Internal energy at 0 K (Hartree): -418.006701
Internal energy at 298.15 K (Hartree): -417.996412
Enthalpy at 298.15 K (Hartree): -417.995468
Free energy at 298.15 K (Hartree): -418.043081
Heat capacity at 298.15 K (cal/mol K): 35.454
Atomization energy at 0 K (kcal/mol): -1688.993184256
Atomization energy at 298.15 K (kcal/mol): -1697.6459058571
Atomization enthalpy at 298.15 K (kcal/mol): -1707.128821865
Atomization free energy at 298.15 K (kcal/mol): -1575.321811433