Molecule SMILES: N=C1OC(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.94694, 1.76032, 1.11436
Dipole moment mu (Debye): 3.1905
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1077.4605
Zero-point vibrational energy (Hartree): 0.098266
Internal energy at 0 K (Hartree): -436.64307
Internal energy at 298.15 K (Hartree): -436.634626
Enthalpy at 298.15 K (Hartree): -436.633681
Free energy at 298.15 K (Hartree): -436.676924
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1473.4250174861
Atomization energy at 298.15 K (kcal/mol): -1480.5698349601
Atomization enthalpy at 298.15 K (kcal/mol): -1488.273135444
Atomization free energy at 298.15 K (kcal/mol): -1378.277082834