Molecule SMILES: CN(C=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.68773, 0.85111, 0.72683
Dipole moment mu (Debye): 3.4533
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1471.7877
Zero-point vibrational energy (Hartree): 0.121195
Internal energy at 0 K (Hartree): -437.89933
Internal energy at 298.15 K (Hartree): -437.88962
Enthalpy at 298.15 K (Hartree): -437.888676
Free energy at 298.15 K (Hartree): -437.934768
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1633.8878539121
Atomization energy at 298.15 K (kcal/mol): -1642.01535048
Atomization enthalpy at 298.15 K (kcal/mol): -1650.905270483
Atomization free energy at 298.15 K (kcal/mol): -1526.362931744