Molecule SMILES: CC#CC1OCC11CN1
Rotational constants A, B, C (GHz): 2.89861, 1.01823, 0.83247
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1426.1396
Zero-point vibrational energy (Hartree): 0.146202
Internal energy at 0 K (Hartree): -401.868978
Internal energy at 298.15 K (Hartree): -401.859648
Enthalpy at 298.15 K (Hartree): -401.858704
Free energy at 298.15 K (Hartree): -401.904921
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1751.1749335931
Atomization energy at 298.15 K (kcal/mol): -1761.318616578
Atomization enthalpy at 298.15 K (kcal/mol): -1771.394528591
Atomization free energy at 298.15 K (kcal/mol): -1630.85196537