Molecule SMILES: C1c2c(nn[nH]2)CC1=O
Rotational constants A, B, C (GHz): 4.82188, 1.27655, 1.02212
Dipole moment mu (Debye): 3.4433
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1062.6616
Zero-point vibrational energy (Hartree): 0.10339
Internal energy at 0 K (Hartree): -432.887723
Internal energy at 298.15 K (Hartree): -432.881061
Enthalpy at 298.15 K (Hartree): -432.880117
Free energy at 298.15 K (Hartree): -432.919135
Heat capacity at 298.15 K (cal/mol K): 25.489
Atomization energy at 0 K (kcal/mol): -1466.0718670241
Atomization energy at 298.15 K (kcal/mol): -1474.3342780271
Atomization enthalpy at 298.15 K (kcal/mol): -1482.03820602
Atomization free energy at 298.15 K (kcal/mol): -1369.0313652281