Molecule SMILES: c1c(nnnn1)CC=O
Rotational constants A, B, C (GHz): 4.65348, 0.9764, 0.8778
Dipole moment mu (Debye): 3.199
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.1028
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1238.5533
Zero-point vibrational energy (Hartree): 0.087387
Internal energy at 0 K (Hartree): -448.87361
Internal energy at 298.15 K (Hartree): -448.865862
Enthalpy at 298.15 K (Hartree): -448.864918
Free energy at 298.15 K (Hartree): -448.907418
Heat capacity at 298.15 K (cal/mol K): 26.556
Atomization energy at 0 K (kcal/mol): -1308.611661163
Atomization energy at 298.15 K (kcal/mol): -1315.303417139
Atomization enthalpy at 298.15 K (kcal/mol): -1322.414349127
Atomization free energy at 298.15 K (kcal/mol): -1219.4520448981