Molecule SMILES: CCC1=NON=CC1=N
Rotational constants A, B, C (GHz): 2.6524, 1.49556, 0.96758
Dipole moment mu (Debye): 2.0424
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1175.2885
Zero-point vibrational energy (Hartree): 0.123566
Internal energy at 0 K (Hartree): -434.004998
Internal energy at 298.15 K (Hartree): -433.996823
Enthalpy at 298.15 K (Hartree): -433.995879
Free energy at 298.15 K (Hartree): -434.038268
Heat capacity at 298.15 K (cal/mol K): 30.142
Atomization energy at 0 K (kcal/mol): -1539.320365085
Atomization energy at 298.15 K (kcal/mol): -1548.410460459
Atomization enthalpy at 298.15 K (kcal/mol): -1557.300380462
Atomization free energy at 298.15 K (kcal/mol): -1430.074813239