Molecule SMILES: OC1CC(C1)C#C
Rotational constants A, B, C (GHz): 6.78626, 1.55044, 1.52269
Dipole moment mu (Debye): 1.4885
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 831.0734
Zero-point vibrational energy (Hartree): 0.124204
Internal energy at 0 K (Hartree): -308.469081
Internal energy at 298.15 K (Hartree): -308.461956
Enthalpy at 298.15 K (Hartree): -308.461012
Free energy at 298.15 K (Hartree): -308.500053
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1456.878860174
Atomization energy at 298.15 K (kcal/mol): -1465.739914763
Atomization enthalpy at 298.15 K (kcal/mol): -1474.038093779
Atomization free energy at 298.15 K (kcal/mol): -1358.684369327