Molecule SMILES: c1cn(cn1)CCC=O
Rotational constants A, B, C (GHz): 6.2584, 0.71349, 0.67173
Dipole moment mu (Debye): 1.659
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1599.8184
Zero-point vibrational energy (Hartree): 0.136624
Internal energy at 0 K (Hartree): -418.046312
Internal energy at 298.15 K (Hartree): -418.037797
Enthalpy at 298.15 K (Hartree): -418.036853
Free energy at 298.15 K (Hartree): -418.081508
Heat capacity at 298.15 K (cal/mol K): 29.623
Atomization energy at 0 K (kcal/mol): -1713.849443255
Atomization energy at 298.15 K (kcal/mol): -1723.6153658221
Atomization enthalpy at 298.15 K (kcal/mol): -1733.09828183
Atomization free energy at 298.15 K (kcal/mol): -1599.435099776