Molecule SMILES: CC1=C(OC=N)C=CN1
Rotational constants A, B, C (GHz): 3.19303, 1.1359, 0.86367
Dipole moment mu (Debye): 4.4593
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1309.6944
Zero-point vibrational energy (Hartree): 0.136209
Internal energy at 0 K (Hartree): -418.041161
Internal energy at 298.15 K (Hartree): -418.032292
Enthalpy at 298.15 K (Hartree): -418.031347
Free energy at 298.15 K (Hartree): -418.075565
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1710.617144396
Atomization energy at 298.15 K (kcal/mol): -1720.160928777
Atomization enthalpy at 298.15 K (kcal/mol): -1729.643217276
Atomization free energy at 298.15 K (kcal/mol): -1595.705813789