Molecule SMILES: CC1=CC(=N)C=NO1
Rotational constants A, B, C (GHz): 3.97082, 1.8675, 1.28023
Dipole moment mu (Debye): 1.4123
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 904.6654
Zero-point vibrational energy (Hartree): 0.107654
Internal energy at 0 K (Hartree): -378.706637
Internal energy at 298.15 K (Hartree): -378.699681
Enthalpy at 298.15 K (Hartree): -378.698737
Free energy at 298.15 K (Hartree): -378.737843
Heat capacity at 298.15 K (cal/mol K): 25.846
Atomization energy at 0 K (kcal/mol): -1404.890994542
Atomization energy at 298.15 K (kcal/mol): -1412.968917899
Atomization enthalpy at 298.15 K (kcal/mol): -1420.673473401
Atomization free energy at 298.15 K (kcal/mol): -1310.47097033