Molecule SMILES: O=CNC(C=O)C#C
Rotational constants A, B, C (GHz): 2.4632, 1.73443, 1.12587
Dipole moment mu (Debye): 2.1516
Isotropic polarizability alpha (Bohr^3): 62.05
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1008.533
Zero-point vibrational energy (Hartree): 0.092634
Internal energy at 0 K (Hartree): -398.588912
Internal energy at 298.15 K (Hartree): -398.580497
Enthalpy at 298.15 K (Hartree): -398.579552
Free energy at 298.15 K (Hartree): -398.623107
Heat capacity at 298.15 K (cal/mol K): 28.602
Atomization energy at 0 K (kcal/mol): -1343.288436012
Atomization energy at 298.15 K (kcal/mol): -1349.562270994
Atomization enthalpy at 298.15 K (kcal/mol): -1356.673202982
Atomization free energy at 298.15 K (kcal/mol): -1257.481600334