Molecule SMILES: CCc1nc(co1)NC
Rotational constants A, B, C (GHz): 5.47445, 0.84962, 0.7782
Dipole moment mu (Debye): 1.0039
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1527.0486
Zero-point vibrational energy (Hartree): 0.159618
Internal energy at 0 K (Hartree): -419.2455
Internal energy at 298.15 K (Hartree): -419.236136
Enthalpy at 298.15 K (Hartree): -419.235192
Free energy at 298.15 K (Hartree): -419.280502
Heat capacity at 298.15 K (cal/mol K): 33.604
Atomization energy at 0 K (kcal/mol): -1838.499086033
Atomization energy at 298.15 K (kcal/mol): -1849.509358947
Atomization enthalpy at 298.15 K (kcal/mol): -1860.178266965
Atomization free energy at 298.15 K (kcal/mol): -1710.592044036