Molecule SMILES: N=C1OC(=O)C=C1
Rotational constants A, B, C (GHz): 6.79694, 2.45561, 1.8039
Dipole moment mu (Debye): 2.3239
Isotropic polarizability alpha (Bohr^3): 52.72
HOMO energy (Hartree): -0.2894
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 625.2566
Zero-point vibrational energy (Hartree): 0.068242
Internal energy at 0 K (Hartree): -359.368793
Internal energy at 298.15 K (Hartree): -359.36354
Enthalpy at 298.15 K (Hartree): -359.362596
Free energy at 298.15 K (Hartree): -359.397857
Heat capacity at 298.15 K (cal/mol K): 19.278
Atomization energy at 0 K (kcal/mol): -1109.352453303
Atomization energy at 298.15 K (kcal/mol): -1114.944186002
Atomization enthalpy at 298.15 K (kcal/mol): -1120.277384993
Atomization free energy at 298.15 K (kcal/mol): -1042.823949123