Molecule SMILES: OC12CCN=C1NC=C2
Rotational constants A, B, C (GHz): 2.80553, 1.83283, 1.41115
Dipole moment mu (Debye): 1.2647
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 945.0809
Zero-point vibrational energy (Hartree): 0.138242
Internal energy at 0 K (Hartree): -418.017049
Internal energy at 298.15 K (Hartree): -418.009661
Enthalpy at 298.15 K (Hartree): -418.008717
Free energy at 298.15 K (Hartree): -418.048395
Heat capacity at 298.15 K (cal/mol K): 29.677
Atomization energy at 0 K (kcal/mol): -1695.486647388
Atomization energy at 298.15 K (kcal/mol): -1705.9597725981
Atomization enthalpy at 298.15 K (kcal/mol): -1715.442688606
Atomization free energy at 298.15 K (kcal/mol): -1578.6563942591