Molecule SMILES: CNC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.80626, 1.23909, 0.97053
Dipole moment mu (Debye): 2.4104
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1227.5297
Zero-point vibrational energy (Hartree): 0.121619
Internal energy at 0 K (Hartree): -437.854003
Internal energy at 298.15 K (Hartree): -437.844535
Enthalpy at 298.15 K (Hartree): -437.84359
Free energy at 298.15 K (Hartree): -437.888753
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1605.444753469
Atomization energy at 298.15 K (kcal/mol): -1613.724107215
Atomization enthalpy at 298.15 K (kcal/mol): -1622.613399709
Atomization free energy at 298.15 K (kcal/mol): -1497.488105109