Molecule SMILES: CC(=O)c1cncnc1
Rotational constants A, B, C (GHz): 3.84568, 1.24451, 0.94575
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0767
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1169.7922
Zero-point vibrational energy (Hartree): 0.114099
Internal energy at 0 K (Hartree): -416.879719
Internal energy at 298.15 K (Hartree): -416.872075
Enthalpy at 298.15 K (Hartree): -416.871131
Free energy at 298.15 K (Hartree): -416.912422
Heat capacity at 298.15 K (cal/mol K): 27.736
Atomization energy at 0 K (kcal/mol): -1609.6534563321
Atomization energy at 298.15 K (kcal/mol): -1618.18883375
Atomization enthalpy at 298.15 K (kcal/mol): -1626.485757748
Atomization free energy at 298.15 K (kcal/mol): -1507.0456946881