Molecule SMILES: CC1(CO1)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.64642, 1.3131, 1.06876
Dipole moment mu (Debye): 2.0392
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1126.12
Zero-point vibrational energy (Hartree): 0.137051
Internal energy at 0 K (Hartree): -418.032519
Internal energy at 298.15 K (Hartree): -418.024561
Enthalpy at 298.15 K (Hartree): -418.023617
Free energy at 298.15 K (Hartree): -418.065241
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1705.194211618
Atomization energy at 298.15 K (kcal/mol): -1715.309656698
Atomization enthalpy at 298.15 K (kcal/mol): -1724.792572706
Atomization free energy at 298.15 K (kcal/mol): -1589.227410873