Molecule SMILES: c1[nH]c2c(n1)C(=O)CC2
Rotational constants A, B, C (GHz): 3.13304, 1.67601, 1.10679
Dipole moment mu (Debye): 7.0735
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1021.8086
Zero-point vibrational energy (Hartree): 0.116323
Internal energy at 0 K (Hartree): -416.875377
Internal energy at 298.15 K (Hartree): -416.868597
Enthalpy at 298.15 K (Hartree): -416.867652
Free energy at 298.15 K (Hartree): -416.90681
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1606.9288122541
Atomization energy at 298.15 K (kcal/mol): -1616.0063574481
Atomization enthalpy at 298.15 K (kcal/mol): -1624.302653937
Atomization free energy at 298.15 K (kcal/mol): -1503.52411418