Molecule SMILES: N=C1N=CN=COC1=O
Rotational constants A, B, C (GHz): 2.5416, 1.9289, 1.32694
Dipole moment mu (Debye): 3.377
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 907.9168
Zero-point vibrational energy (Hartree): 0.078492
Internal energy at 0 K (Hartree): -468.829915
Internal energy at 298.15 K (Hartree): -468.822849
Enthalpy at 298.15 K (Hartree): -468.821905
Free energy at 298.15 K (Hartree): -468.86189
Heat capacity at 298.15 K (cal/mol K): 25.389
Atomization energy at 0 K (kcal/mol): -1293.463593903
Atomization energy at 298.15 K (kcal/mol): -1299.694758273
Atomization enthalpy at 298.15 K (kcal/mol): -1306.212694256
Atomization free energy at 298.15 K (kcal/mol): -1209.891317774