Molecule SMILES: C1C(CN1CC#N)C=O
Rotational constants A, B, C (GHz): 4.71956, 0.76422, 0.70715
Dipole moment mu (Debye): 3.758
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1534.3055
Zero-point vibrational energy (Hartree): 0.134971
Internal energy at 0 K (Hartree): -417.99473
Internal energy at 298.15 K (Hartree): -417.985833
Enthalpy at 298.15 K (Hartree): -417.984889
Free energy at 298.15 K (Hartree): -418.02961
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1681.481274017
Atomization energy at 298.15 K (kcal/mol): -1691.0074881461
Atomization enthalpy at 298.15 K (kcal/mol): -1700.490404154
Atomization free energy at 298.15 K (kcal/mol): -1566.868637694