Molecule SMILES: N=C1OC(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.20019, 1.32148, 1.04581
Dipole moment mu (Debye): 4.7521
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1079.8951
Zero-point vibrational energy (Hartree): 0.076404
Internal energy at 0 K (Hartree): -472.617674
Internal energy at 298.15 K (Hartree): -472.6101
Enthalpy at 298.15 K (Hartree): -472.609156
Free energy at 298.15 K (Hartree): -472.650513
Heat capacity at 298.15 K (cal/mol K): 27.314
Atomization energy at 0 K (kcal/mol): -1321.1555660731
Atomization energy at 298.15 K (kcal/mol): -1327.06858338
Atomization enthalpy at 298.15 K (kcal/mol): -1333.586519363
Atomization free energy at 298.15 K (kcal/mol): -1238.485647886