Molecule SMILES: OC1=NC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.4506, 1.6598, 1.24795
Dipole moment mu (Debye): 2.5077
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 963.1814
Zero-point vibrational energy (Hartree): 0.115181
Internal energy at 0 K (Hartree): -416.77553
Internal energy at 298.15 K (Hartree): -416.768927
Enthalpy at 298.15 K (Hartree): -416.767983
Free energy at 298.15 K (Hartree): -416.806471
Heat capacity at 298.15 K (cal/mol K): 26.398
Atomization energy at 0 K (kcal/mol): -1544.273921131
Atomization energy at 298.15 K (kcal/mol): -1553.4625354181
Atomization enthalpy at 298.15 K (kcal/mol): -1561.759459416
Atomization free energy at 298.15 K (kcal/mol): -1440.560488629