Molecule SMILES: N=C1OC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.17124, 1.13354, 0.95239
Dipole moment mu (Debye): 2.8368
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1190.8549
Zero-point vibrational energy (Hartree): 0.11391
Internal energy at 0 K (Hartree): -453.931127
Internal energy at 298.15 K (Hartree): -453.923717
Enthalpy at 298.15 K (Hartree): -453.922773
Free energy at 298.15 K (Hartree): -453.96358
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1505.2365862411
Atomization energy at 298.15 K (kcal/mol): -1513.9181732561
Atomization enthalpy at 298.15 K (kcal/mol): -1522.215097254
Atomization free energy at 298.15 K (kcal/mol): -1402.215923675