Molecule SMILES: CCc1c(=O)nnon1
Rotational constants A, B, C (GHz): 2.76153, 1.49393, 0.98106
Dipole moment mu (Debye): 2.7014
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1131.2326
Zero-point vibrational energy (Hartree): 0.097895
Internal energy at 0 K (Hartree): -469.927653
Internal energy at 298.15 K (Hartree): -469.91937
Enthalpy at 298.15 K (Hartree): -469.918426
Free energy at 298.15 K (Hartree): -469.961571
Heat capacity at 298.15 K (cal/mol K): 29.373
Atomization energy at 0 K (kcal/mol): -1354.452448631
Atomization energy at 298.15 K (kcal/mol): -1361.697040036
Atomization enthalpy at 298.15 K (kcal/mol): -1369.400968029
Atomization free energy at 298.15 K (kcal/mol): -1258.728460717