Molecule SMILES: Cc1cn(nc1C=O)C
Rotational constants A, B, C (GHz): 2.32464, 1.43399, 0.89691
Dipole moment mu (Debye): 5.5849
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1271.2817
Zero-point vibrational energy (Hartree): 0.135504
Internal energy at 0 K (Hartree): -418.045546
Internal energy at 298.15 K (Hartree): -418.036402
Enthalpy at 298.15 K (Hartree): -418.035458
Free energy at 298.15 K (Hartree): -418.080477
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1713.3687713611
Atomization energy at 298.15 K (kcal/mol): -1722.7399907671
Atomization enthalpy at 298.15 K (kcal/mol): -1732.222906775
Atomization free energy at 298.15 K (kcal/mol): -1598.788137997