Molecule SMILES: CC1CC2=COC(=N)N12
Rotational constants A, B, C (GHz): 2.67415, 1.75067, 1.17927
Dipole moment mu (Debye): 3.7783
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1042.4938
Zero-point vibrational energy (Hartree): 0.137018
Internal energy at 0 K (Hartree): -417.997473
Internal energy at 298.15 K (Hartree): -417.989694
Enthalpy at 298.15 K (Hartree): -417.98875
Free energy at 298.15 K (Hartree): -418.029956
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1683.2025312041
Atomization energy at 298.15 K (kcal/mol): -1693.4303003951
Atomization enthalpy at 298.15 K (kcal/mol): -1702.913216403
Atomization free energy at 298.15 K (kcal/mol): -1567.0857558081