Molecule SMILES: CC1(C)OCC1C#C
Rotational constants A, B, C (GHz): 3.13846, 1.67063, 1.43123
Dipole moment mu (Debye): 1.1603
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 960.5289
Zero-point vibrational energy (Hartree): 0.151062
Internal energy at 0 K (Hartree): -347.762881
Internal energy at 298.15 K (Hartree): -347.754137
Enthalpy at 298.15 K (Hartree): -347.753192
Free energy at 298.15 K (Hartree): -347.795804
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1737.050333512
Atomization energy at 298.15 K (kcal/mol): -1747.5617367711
Atomization enthalpy at 298.15 K (kcal/mol): -1757.637648784
Atomization free energy at 298.15 K (kcal/mol): -1617.582032547