Molecule SMILES: CCC1(OCC1C)C#C
Rotational constants A, B, C (GHz): 1.98154, 1.38271, 1.19608
Dipole moment mu (Debye): 1.8775
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1229.1518
Zero-point vibrational energy (Hartree): 0.17962
Internal energy at 0 K (Hartree): -387.045463
Internal energy at 298.15 K (Hartree): -387.03529
Enthalpy at 298.15 K (Hartree): -387.034346
Free energy at 298.15 K (Hartree): -387.080558
Heat capacity at 298.15 K (cal/mol K): 37.522
Atomization energy at 0 K (kcal/mol): -2010.182410888
Atomization energy at 298.15 K (kcal/mol): -2022.463389527
Atomization enthalpy at 298.15 K (kcal/mol): -2034.318289555
Atomization free energy at 298.15 K (kcal/mol): -1869.578979294