Molecule SMILES: C#CC1CCO1
Rotational constants A, B, C (GHz): 9.56893, 2.53695, 2.27029
Dipole moment mu (Debye): 1.8509
Isotropic polarizability alpha (Bohr^3): 51.95
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 567.0194
Zero-point vibrational energy (Hartree): 0.095784
Internal energy at 0 K (Hartree): -269.170508
Internal energy at 298.15 K (Hartree): -269.164562
Enthalpy at 298.15 K (Hartree): -269.163618
Free energy at 298.15 K (Hartree): -269.200269
Heat capacity at 298.15 K (cal/mol K): 20.79
Atomization energy at 0 K (kcal/mol): -1173.712286379
Atomization energy at 298.15 K (kcal/mol): -1180.646888338
Atomization enthalpy at 298.15 K (kcal/mol): -1187.166706848
Atomization free energy at 298.15 K (kcal/mol): -1097.25596231