Molecule SMILES: Cc1c(nnn1C)CO
Rotational constants A, B, C (GHz): 2.98223, 1.28294, 0.94728
Dipole moment mu (Debye): 4.0087
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1237.649
Zero-point vibrational energy (Hartree): 0.147622
Internal energy at 0 K (Hartree): -435.271624
Internal energy at 298.15 K (Hartree): -435.262246
Enthalpy at 298.15 K (Hartree): -435.261302
Free energy at 298.15 K (Hartree): -435.306161
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1706.287959805
Atomization energy at 298.15 K (kcal/mol): -1716.40026734
Atomization enthalpy at 298.15 K (kcal/mol): -1726.476179353
Atomization free energy at 298.15 K (kcal/mol): -1584.46650009