Molecule SMILES: c1cn(nn1)CCC=O
Rotational constants A, B, C (GHz): 6.30614, 0.72625, 0.68911
Dipole moment mu (Debye): 2.462
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1557.1185
Zero-point vibrational energy (Hartree): 0.124504
Internal energy at 0 K (Hartree): -434.069251
Internal energy at 298.15 K (Hartree): -434.060867
Enthalpy at 298.15 K (Hartree): -434.059923
Free energy at 298.15 K (Hartree): -434.104685
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1579.6397008621
Atomization energy at 298.15 K (kcal/mol): -1588.598646855
Atomization enthalpy at 298.15 K (kcal/mol): -1597.488566858
Atomization free energy at 298.15 K (kcal/mol): -1471.7520784921