Molecule SMILES: CC1=C(O)N=CC(=N)O1
Rotational constants A, B, C (GHz): 2.97491, 1.49667, 1.00192
Dipole moment mu (Debye): 2.3195
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.1323
Electronic spatial extent r2 (Bohr^2): 1117.5547
Zero-point vibrational energy (Hartree): 0.112135
Internal energy at 0 K (Hartree): -453.971437
Internal energy at 298.15 K (Hartree): -453.963244
Enthalpy at 298.15 K (Hartree): -453.9623
Free energy at 298.15 K (Hartree): -454.004371
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1530.531474031
Atomization energy at 298.15 K (kcal/mol): -1538.721721499
Atomization enthalpy at 298.15 K (kcal/mol): -1547.0186454971
Atomization free energy at 298.15 K (kcal/mol): -1427.8126432941