Molecule SMILES: OC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 5.0844, 1.77838, 1.40583
Dipole moment mu (Debye): 2.8576
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 837.8241
Zero-point vibrational energy (Hartree): 0.109882
Internal energy at 0 K (Hartree): -378.713001
Internal energy at 298.15 K (Hartree): -378.706624
Enthalpy at 298.15 K (Hartree): -378.705679
Free energy at 298.15 K (Hartree): -378.74368
Heat capacity at 298.15 K (cal/mol K): 23.961
Atomization energy at 0 K (kcal/mol): -1408.884461818
Atomization energy at 298.15 K (kcal/mol): -1417.325712886
Atomization enthalpy at 298.15 K (kcal/mol): -1425.029640879
Atomization free energy at 298.15 K (kcal/mol): -1314.133740363