Molecule SMILES: CC(=O)C(=NCC#C)N
Rotational constants A, B, C (GHz): 3.43536, 0.95217, 0.82209
Dipole moment mu (Debye): 1.5163
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1399.4406
Zero-point vibrational energy (Hartree): 0.132933
Internal energy at 0 K (Hartree): -417.998981
Internal energy at 298.15 K (Hartree): -417.988948
Enthalpy at 298.15 K (Hartree): -417.988004
Free energy at 298.15 K (Hartree): -418.034542
Heat capacity at 298.15 K (cal/mol K): 35.789
Atomization energy at 0 K (kcal/mol): -1684.148814776
Atomization energy at 298.15 K (kcal/mol): -1692.962178681
Atomization enthalpy at 298.15 K (kcal/mol): -1702.445094689
Atomization free energy at 298.15 K (kcal/mol): -1569.9635120821