Molecule SMILES: CC(C#C)C1OCC1C
Rotational constants A, B, C (GHz): 2.3392, 1.32714, 0.94512
Dipole moment mu (Debye): 1.3661
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1301.8866
Zero-point vibrational energy (Hartree): 0.180507
Internal energy at 0 K (Hartree): -387.044415
Internal energy at 298.15 K (Hartree): -387.034444
Enthalpy at 298.15 K (Hartree): -387.0335
Free energy at 298.15 K (Hartree): -387.079578
Heat capacity at 298.15 K (cal/mol K): 36.728
Atomization energy at 0 K (kcal/mol): -2009.5247814561
Atomization energy at 298.15 K (kcal/mol): -2021.9325169131
Atomization enthalpy at 298.15 K (kcal/mol): -2033.787416941
Atomization free energy at 298.15 K (kcal/mol): -1868.9640204741