Molecule SMILES: c1[nH]nc(n1)CC=O
Rotational constants A, B, C (GHz): 6.52968, 1.1887, 1.09389
Dipole moment mu (Debye): 4.7654
Isotropic polarizability alpha (Bohr^3): 59.68
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1024.0337
Zero-point vibrational energy (Hartree): 0.096785
Internal energy at 0 K (Hartree): -394.814462
Internal energy at 298.15 K (Hartree): -394.807459
Enthalpy at 298.15 K (Hartree): -394.806515
Free energy at 298.15 K (Hartree): -394.847102
Heat capacity at 298.15 K (cal/mol K): 24.041
Atomization energy at 0 K (kcal/mol): -1323.947981123
Atomization energy at 298.15 K (kcal/mol): -1331.107231304
Atomization enthalpy at 298.15 K (kcal/mol): -1338.218790801
Atomization free energy at 298.15 K (kcal/mol): -1236.805178784