Molecule SMILES: CC1(C)OC2C1NC2=N
Rotational constants A, B, C (GHz): 3.41768, 1.28364, 1.22636
Dipole moment mu (Debye): 4.1157
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1110.2704
Zero-point vibrational energy (Hartree): 0.15857
Internal energy at 0 K (Hartree): -419.183046
Internal energy at 298.15 K (Hartree): -419.174467
Enthalpy at 298.15 K (Hartree): -419.173523
Free energy at 298.15 K (Hartree): -419.215819
Heat capacity at 298.15 K (cal/mol K): 33.351
Atomization energy at 0 K (kcal/mol): -1799.3086389471
Atomization energy at 298.15 K (kcal/mol): -1810.811506426
Atomization enthalpy at 298.15 K (kcal/mol): -1821.480414444
Atomization free energy at 298.15 K (kcal/mol): -1670.002879389