Molecule SMILES: CCC1C(C)OC1C#C
Rotational constants A, B, C (GHz): 1.82254, 1.52529, 1.06293
Dipole moment mu (Debye): 1.8146
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1261.382
Zero-point vibrational energy (Hartree): 0.18016
Internal energy at 0 K (Hartree): -387.045425
Internal energy at 298.15 K (Hartree): -387.03541
Enthalpy at 298.15 K (Hartree): -387.034466
Free energy at 298.15 K (Hartree): -387.080868
Heat capacity at 298.15 K (cal/mol K): 36.908
Atomization energy at 0 K (kcal/mol): -2010.1585655461
Atomization energy at 298.15 K (kcal/mol): -2022.5386906071
Atomization enthalpy at 298.15 K (kcal/mol): -2034.393590635
Atomization free energy at 298.15 K (kcal/mol): -1869.7735070841