Molecule SMILES: N=C1OC(=O)C=C1C#C
Rotational constants A, B, C (GHz): 3.42864, 1.29947, 0.94232
Dipole moment mu (Debye): 2.866
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.1068
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1125.3881
Zero-point vibrational energy (Hartree): 0.077221
Internal energy at 0 K (Hartree): -435.510308
Internal energy at 298.15 K (Hartree): -435.502956
Enthalpy at 298.15 K (Hartree): -435.502012
Free energy at 298.15 K (Hartree): -435.542339
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1390.458287542
Atomization energy at 298.15 K (kcal/mol): -1396.511239356
Atomization enthalpy at 298.15 K (kcal/mol): -1403.029175339
Atomization free energy at 298.15 K (kcal/mol): -1307.537365755