Molecule SMILES: CCc1coc(=NC)o1
Rotational constants A, B, C (GHz): 4.57152, 0.92924, 0.81396
Dipole moment mu (Debye): 3.2908
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1453.2576
Zero-point vibrational energy (Hartree): 0.146309
Internal energy at 0 K (Hartree): -439.108004
Internal energy at 298.15 K (Hartree): -439.098631
Enthalpy at 298.15 K (Hartree): -439.097686
Free energy at 298.15 K (Hartree): -439.143606
Heat capacity at 298.15 K (cal/mol K): 32.756
Atomization energy at 0 K (kcal/mol): -1764.4900470641
Atomization energy at 298.15 K (kcal/mol): -1774.606119653
Atomization enthalpy at 298.15 K (kcal/mol): -1784.6814041571
Atomization free energy at 298.15 K (kcal/mol): -1643.6970746