Molecule SMILES: CC1(CC#N)CN1C=O
Rotational constants A, B, C (GHz): 2.98915, 1.01941, 0.93939
Dipole moment mu (Debye): 4.1249
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1286.4783
Zero-point vibrational energy (Hartree): 0.134254
Internal energy at 0 K (Hartree): -418.020461
Internal energy at 298.15 K (Hartree): -418.011213
Enthalpy at 298.15 K (Hartree): -418.010269
Free energy at 298.15 K (Hartree): -418.055077
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1697.6277080961
Atomization energy at 298.15 K (kcal/mol): -1706.933666566
Atomization enthalpy at 298.15 K (kcal/mol): -1716.416582574
Atomization free energy at 298.15 K (kcal/mol): -1582.849409397