Molecule SMILES: Cc1cn(nc1CO)C
Rotational constants A, B, C (GHz): 2.83696, 1.20655, 0.90187
Dipole moment mu (Debye): 3.0831
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1319.717
Zero-point vibrational energy (Hartree): 0.159285
Internal energy at 0 K (Hartree): -419.231783
Internal energy at 298.15 K (Hartree): -419.222022
Enthalpy at 298.15 K (Hartree): -419.221078
Free energy at 298.15 K (Hartree): -419.267205
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1829.8915450801
Atomization energy at 298.15 K (kcal/mol): -1840.6526969211
Atomization enthalpy at 298.15 K (kcal/mol): -1851.321604939
Atomization free energy at 298.15 K (kcal/mol): -1702.248056863