Molecule SMILES: Cc1c(nn(n1)C)CO
Rotational constants A, B, C (GHz): 2.92006, 1.22167, 0.91655
Dipole moment mu (Debye): 1.5294
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1287.027
Zero-point vibrational energy (Hartree): 0.147725
Internal energy at 0 K (Hartree): -435.278455
Internal energy at 298.15 K (Hartree): -435.26885
Enthalpy at 298.15 K (Hartree): -435.267905
Free energy at 298.15 K (Hartree): -435.31413
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1710.574473784
Atomization energy at 298.15 K (kcal/mol): -1720.544336776
Atomization enthalpy at 298.15 K (kcal/mol): -1730.61962128
Atomization free energy at 298.15 K (kcal/mol): -1589.467119311