Molecule SMILES: OC1CC(C1)OCC#C
Rotational constants A, B, C (GHz): 4.94608, 0.68162, 0.67634
Dipole moment mu (Debye): 2.2497
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1689.3039
Zero-point vibrational energy (Hartree): 0.156553
Internal energy at 0 K (Hartree): -422.958945
Internal energy at 298.15 K (Hartree): -422.949419
Enthalpy at 298.15 K (Hartree): -422.948475
Free energy at 298.15 K (Hartree): -422.994027
Heat capacity at 298.15 K (cal/mol K): 35.088
Atomization energy at 0 K (kcal/mol): -1819.5583543771
Atomization energy at 298.15 K (kcal/mol): -1830.4675983421
Atomization enthalpy at 298.15 K (kcal/mol): -1841.13650636
Atomization free energy at 298.15 K (kcal/mol): -1692.061703266