Molecule SMILES: c1cn[nH]c1CCC=O
Rotational constants A, B, C (GHz): 6.04836, 0.69486, 0.65401
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1640.2566
Zero-point vibrational energy (Hartree): 0.136782
Internal energy at 0 K (Hartree): -418.038256
Internal energy at 298.15 K (Hartree): -418.029633
Enthalpy at 298.15 K (Hartree): -418.028688
Free energy at 298.15 K (Hartree): -418.073707
Heat capacity at 298.15 K (cal/mol K): 30.055
Atomization energy at 0 K (kcal/mol): -1708.7942307511
Atomization energy at 298.15 K (kcal/mol): -1718.492382346
Atomization enthalpy at 298.15 K (kcal/mol): -1727.974670845
Atomization free energy at 298.15 K (kcal/mol): -1594.5399020671