Molecule SMILES: CC(=O)Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.66757, 0.93882, 0.93002
Dipole moment mu (Debye): 2.2637
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1303.1255
Zero-point vibrational energy (Hartree): 0.124611
Internal energy at 0 K (Hartree): -434.115183
Internal energy at 298.15 K (Hartree): -434.106626
Enthalpy at 298.15 K (Hartree): -434.105682
Free energy at 298.15 K (Hartree): -434.150091
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1608.46244425
Atomization energy at 298.15 K (kcal/mol): -1617.312831186
Atomization enthalpy at 298.15 K (kcal/mol): -1626.202751189
Atomization free energy at 298.15 K (kcal/mol): -1500.2447521461