Molecule SMILES: Cc1c(=NC)ncon1
Rotational constants A, B, C (GHz): 2.57254, 1.59935, 0.9983
Dipole moment mu (Debye): 0.624
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1149.0625
Zero-point vibrational energy (Hartree): 0.123467
Internal energy at 0 K (Hartree): -434.053486
Internal energy at 298.15 K (Hartree): -434.044976
Enthalpy at 298.15 K (Hartree): -434.044031
Free energy at 298.15 K (Hartree): -434.087102
Heat capacity at 298.15 K (cal/mol K): 30.465
Atomization energy at 0 K (kcal/mol): -1569.747021477
Atomization energy at 298.15 K (kcal/mol): -1578.626901336
Atomization enthalpy at 298.15 K (kcal/mol): -1587.51619383
Atomization free energy at 298.15 K (kcal/mol): -1460.718587745