Molecule SMILES: CC(=N)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.59967, 1.26593, 0.99874
Dipole moment mu (Debye): 1.013
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1105.8786
Zero-point vibrational energy (Hartree): 0.105809
Internal energy at 0 K (Hartree): -378.725503
Internal energy at 298.15 K (Hartree): -378.717098
Enthalpy at 298.15 K (Hartree): -378.716154
Free energy at 298.15 K (Hartree): -378.758852
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1416.729579336
Atomization energy at 298.15 K (kcal/mol): -1423.898242152
Atomization enthalpy at 298.15 K (kcal/mol): -1431.602797654
Atomization free energy at 298.15 K (kcal/mol): -1323.654306911