Molecule SMILES: CC1NC1(CO)CC#N
Rotational constants A, B, C (GHz): 2.6681, 1.16263, 0.94283
Dipole moment mu (Debye): 4.615
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1290.7104
Zero-point vibrational energy (Hartree): 0.158121
Internal energy at 0 K (Hartree): -419.194288
Internal energy at 298.15 K (Hartree): -419.184384
Enthalpy at 298.15 K (Hartree): -419.183439
Free energy at 298.15 K (Hartree): -419.229592
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -1806.363095125
Atomization energy at 298.15 K (kcal/mol): -1817.0345131791
Atomization enthalpy at 298.15 K (kcal/mol): -1827.702793688
Atomization free energy at 298.15 K (kcal/mol): -1678.645560846