Molecule SMILES: CC1(N)C(C#N)C1(C)O
Rotational constants A, B, C (GHz): 2.10545, 1.42154, 1.17763
Dipole moment mu (Debye): 3.2348
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1155.399
Zero-point vibrational energy (Hartree): 0.156898
Internal energy at 0 K (Hartree): -419.2092
Internal energy at 298.15 K (Hartree): -419.199079
Enthalpy at 298.15 K (Hartree): -419.198135
Free energy at 298.15 K (Hartree): -419.243253
Heat capacity at 298.15 K (cal/mol K): 38.092
Atomization energy at 0 K (kcal/mol): -1815.720509333
Atomization energy at 298.15 K (kcal/mol): -1826.255757934
Atomization enthalpy at 298.15 K (kcal/mol): -1836.924665952
Atomization free energy at 298.15 K (kcal/mol): -1687.217961295