Molecule SMILES: Cc1nnn(n1)CC=O
Rotational constants A, B, C (GHz): 4.58887, 0.91244, 0.80417
Dipole moment mu (Debye): 1.2303
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1377.7901
Zero-point vibrational energy (Hartree): 0.111534
Internal energy at 0 K (Hartree): -450.12447
Internal energy at 298.15 K (Hartree): -450.115767
Enthalpy at 298.15 K (Hartree): -450.114823
Free energy at 298.15 K (Hartree): -450.160184
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1465.685948989
Atomization energy at 298.15 K (kcal/mol): -1473.555539358
Atomization enthalpy at 298.15 K (kcal/mol): -1481.852463356
Atomization free energy at 298.15 K (kcal/mol): -1364.351403106