Molecule SMILES: COC1CN2N=CC=C12
Rotational constants A, B, C (GHz): 3.86186, 1.2516, 0.99818
Dipole moment mu (Debye): 2.9558
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1172.1836
Zero-point vibrational energy (Hartree): 0.137707
Internal energy at 0 K (Hartree): -417.974915
Internal energy at 298.15 K (Hartree): -417.967097
Enthalpy at 298.15 K (Hartree): -417.966152
Free energy at 298.15 K (Hartree): -418.007906
Heat capacity at 298.15 K (cal/mol K): 28.48
Atomization energy at 0 K (kcal/mol): -1669.047183182
Atomization energy at 298.15 K (kcal/mol): -1679.250479522
Atomization enthalpy at 298.15 K (kcal/mol): -1688.732768021
Atomization free energy at 298.15 K (kcal/mol): -1553.249182358