Molecule SMILES: C#CC1OC1CCC#N
Rotational constants A, B, C (GHz): 3.26975, 0.80829, 0.69083
Dipole moment mu (Debye): 3.9247
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1557.9792
Zero-point vibrational energy (Hartree): 0.122164
Internal energy at 0 K (Hartree): -400.706591
Internal energy at 298.15 K (Hartree): -400.697436
Enthalpy at 298.15 K (Hartree): -400.696492
Free energy at 298.15 K (Hartree): -400.741736
Heat capacity at 298.15 K (cal/mol K): 32.362
Atomization energy at 0 K (kcal/mol): -1649.6182495241
Atomization energy at 298.15 K (kcal/mol): -1658.094641096
Atomization enthalpy at 298.15 K (kcal/mol): -1666.984561099
Atomization free energy at 298.15 K (kcal/mol): -1542.165490891