Molecule SMILES: CC(C)C1OCC1C#C
Rotational constants A, B, C (GHz): 2.08677, 1.43797, 0.97804
Dipole moment mu (Debye): 1.2374
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1284.7396
Zero-point vibrational energy (Hartree): 0.180156
Internal energy at 0 K (Hartree): -387.045323
Internal energy at 298.15 K (Hartree): -387.035308
Enthalpy at 298.15 K (Hartree): -387.034364
Free energy at 298.15 K (Hartree): -387.080459
Heat capacity at 298.15 K (cal/mol K): 36.855
Atomization energy at 0 K (kcal/mol): -2010.094559628
Atomization energy at 298.15 K (kcal/mol): -2022.474684689
Atomization enthalpy at 298.15 K (kcal/mol): -2034.329584717
Atomization free energy at 298.15 K (kcal/mol): -1869.5168559031