Molecule SMILES: CC1CN1C(CO)C#N
Rotational constants A, B, C (GHz): 2.2742, 1.31025, 1.04396
Dipole moment mu (Debye): 4.1255
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1229.5326
Zero-point vibrational energy (Hartree): 0.158137
Internal energy at 0 K (Hartree): -419.18049
Internal energy at 298.15 K (Hartree): -419.170833
Enthalpy at 298.15 K (Hartree): -419.169889
Free energy at 298.15 K (Hartree): -419.215529
Heat capacity at 298.15 K (cal/mol K): 34.868
Atomization energy at 0 K (kcal/mol): -1797.7047259431
Atomization energy at 298.15 K (kcal/mol): -1808.5311387201
Atomization enthalpy at 298.15 K (kcal/mol): -1819.200046738
Atomization free energy at 298.15 K (kcal/mol): -1669.820901779