Molecule SMILES: OC1CCN2N=CN=C12
Rotational constants A, B, C (GHz): 3.15177, 1.67264, 1.21714
Dipole moment mu (Debye): 2.3701
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 991.2135
Zero-point vibrational energy (Hartree): 0.128535
Internal energy at 0 K (Hartree): -434.096145
Internal energy at 298.15 K (Hartree): -434.089093
Enthalpy at 298.15 K (Hartree): -434.088148
Free energy at 298.15 K (Hartree): -434.127873
Heat capacity at 298.15 K (cal/mol K): 26.696
Atomization energy at 0 K (kcal/mol): -1596.515927908
Atomization energy at 298.15 K (kcal/mol): -1606.310715889
Atomization enthalpy at 298.15 K (kcal/mol): -1615.200008383
Atomization free energy at 298.15 K (kcal/mol): -1486.3027571841