Molecule SMILES: O=CNC(CC#C)C=O
Rotational constants A, B, C (GHz): 2.08826, 1.30116, 0.87479
Dipole moment mu (Debye): 2.2988
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1283.805
Zero-point vibrational energy (Hartree): 0.121086
Internal energy at 0 K (Hartree): -437.880577
Internal energy at 298.15 K (Hartree): -437.870884
Enthalpy at 298.15 K (Hartree): -437.86994
Free energy at 298.15 K (Hartree): -437.916264
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1622.1201776351
Atomization energy at 298.15 K (kcal/mol): -1630.2583418561
Atomization enthalpy at 298.15 K (kcal/mol): -1639.148261859
Atomization free energy at 298.15 K (kcal/mol): -1514.751505208