Molecule SMILES: OC1=CN=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.30544, 1.71964, 1.27927
Dipole moment mu (Debye): 2.6029
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.1983
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 949.561
Zero-point vibrational energy (Hartree): 0.114626
Internal energy at 0 K (Hartree): -416.766486
Internal energy at 298.15 K (Hartree): -416.759745
Enthalpy at 298.15 K (Hartree): -416.758801
Free energy at 298.15 K (Hartree): -416.797469
Heat capacity at 298.15 K (cal/mol K): 26.762
Atomization energy at 0 K (kcal/mol): -1538.598729735
Atomization energy at 298.15 K (kcal/mol): -1547.7007477801
Atomization enthalpy at 298.15 K (kcal/mol): -1555.997671778
Atomization free energy at 298.15 K (kcal/mol): -1434.911652611