Molecule SMILES: CC1COC(=N)NC=N1
Rotational constants A, B, C (GHz): 3.47192, 1.26894, 0.97401
Dipole moment mu (Debye): 2.541
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1204.0521
Zero-point vibrational energy (Hartree): 0.14962
Internal energy at 0 K (Hartree): -435.282936
Internal energy at 298.15 K (Hartree): -435.274624
Enthalpy at 298.15 K (Hartree): -435.27368
Free energy at 298.15 K (Hartree): -435.316117
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1713.3863416131
Atomization energy at 298.15 K (kcal/mol): -1724.167573742
Atomization enthalpy at 298.15 K (kcal/mol): -1734.243485755
Atomization free energy at 298.15 K (kcal/mol): -1590.713979694