Molecule SMILES: c1c(cn[nH]1)CCC=O
Rotational constants A, B, C (GHz): 6.11685, 0.67376, 0.64009
Dipole moment mu (Debye): 2.2966
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1669.7532
Zero-point vibrational energy (Hartree): 0.136786
Internal energy at 0 K (Hartree): -418.036597
Internal energy at 298.15 K (Hartree): -418.027981
Enthalpy at 298.15 K (Hartree): -418.027037
Free energy at 298.15 K (Hartree): -418.072029
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1707.75319332
Atomization energy at 298.15 K (kcal/mol): -1717.4557374781
Atomization enthalpy at 298.15 K (kcal/mol): -1726.938653486
Atomization free energy at 298.15 K (kcal/mol): -1593.486941965