Molecule SMILES: CC1COC2=CN=CN12
Rotational constants A, B, C (GHz): 3.06264, 1.69089, 1.14027
Dipole moment mu (Debye): 4.9654
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1042.8391
Zero-point vibrational energy (Hartree): 0.139013
Internal energy at 0 K (Hartree): -418.038523
Internal energy at 298.15 K (Hartree): -418.031199
Enthalpy at 298.15 K (Hartree): -418.030255
Free energy at 298.15 K (Hartree): -418.070446
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1708.9617756541
Atomization energy at 298.15 K (kcal/mol): -1719.47506144
Atomization enthalpy at 298.15 K (kcal/mol): -1728.957977448
Atomization free energy at 298.15 K (kcal/mol): -1592.493595218