Molecule SMILES: N=C1OC(=O)C(=C1)C#C
Rotational constants A, B, C (GHz): 3.44645, 1.30289, 0.94547
Dipole moment mu (Debye): 2.4085
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1127.8961
Zero-point vibrational energy (Hartree): 0.077191
Internal energy at 0 K (Hartree): -435.510995
Internal energy at 298.15 K (Hartree): -435.503625
Enthalpy at 298.15 K (Hartree): -435.502681
Free energy at 298.15 K (Hartree): -435.543047
Heat capacity at 298.15 K (cal/mol K): 27.341
Atomization energy at 0 K (kcal/mol): -1390.889386225
Atomization energy at 298.15 K (kcal/mol): -1396.931042877
Atomization enthalpy at 298.15 K (kcal/mol): -1403.44897886
Atomization free energy at 298.15 K (kcal/mol): -1307.981642127