Molecule SMILES: N=C(OC=O)C#C
Rotational constants A, B, C (GHz): 7.21285, 1.56037, 1.29131
Dipole moment mu (Debye): 4.1393
Isotropic polarizability alpha (Bohr^3): 53.35
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 833.2372
Zero-point vibrational energy (Hartree): 0.064516
Internal energy at 0 K (Hartree): -359.297643
Internal energy at 298.15 K (Hartree): -359.290682
Enthalpy at 298.15 K (Hartree): -359.289738
Free energy at 298.15 K (Hartree): -359.329189
Heat capacity at 298.15 K (cal/mol K): 23.293
Atomization energy at 0 K (kcal/mol): -1064.705187953
Atomization energy at 298.15 K (kcal/mol): -1069.22513528
Atomization enthalpy at 298.15 K (kcal/mol): -1074.558334271
Atomization free energy at 298.15 K (kcal/mol): -999.734161111