Molecule SMILES: Cc1[nH]nc(n1)CC=O
Rotational constants A, B, C (GHz): 4.49131, 0.87464, 0.78469
Dipole moment mu (Debye): 5.2537
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1430.5766
Zero-point vibrational energy (Hartree): 0.124046
Internal energy at 0 K (Hartree): -434.114334
Internal energy at 298.15 K (Hartree): -434.105404
Enthalpy at 298.15 K (Hartree): -434.10446
Free energy at 298.15 K (Hartree): -434.150801
Heat capacity at 298.15 K (cal/mol K): 30.21
Atomization energy at 0 K (kcal/mol): -1607.929689109
Atomization energy at 298.15 K (kcal/mol): -1616.5460151881
Atomization enthalpy at 298.15 K (kcal/mol): -1625.435935191
Atomization free energy at 298.15 K (kcal/mol): -1500.690283536