Molecule SMILES: CN(CC=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.73349, 0.89682, 0.7752
Dipole moment mu (Debye): 3.9172
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1417.7967
Zero-point vibrational energy (Hartree): 0.120359
Internal energy at 0 K (Hartree): -437.876068
Internal energy at 298.15 K (Hartree): -437.866079
Enthalpy at 298.15 K (Hartree): -437.865134
Free energy at 298.15 K (Hartree): -437.912228
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -1619.290739554
Atomization energy at 298.15 K (kcal/mol): -1627.243161111
Atomization enthalpy at 298.15 K (kcal/mol): -1636.132453605
Atomization free energy at 298.15 K (kcal/mol): -1512.218878884