Molecule SMILES: CCC1(C)COC1C#C
Rotational constants A, B, C (GHz): 2.16265, 1.30083, 1.08209
Dipole moment mu (Debye): 2.0126
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1262.5585
Zero-point vibrational energy (Hartree): 0.179734
Internal energy at 0 K (Hartree): -387.041271
Internal energy at 298.15 K (Hartree): -387.031192
Enthalpy at 298.15 K (Hartree): -387.030248
Free energy at 298.15 K (Hartree): -387.076444
Heat capacity at 298.15 K (cal/mol K): 37.251
Atomization energy at 0 K (kcal/mol): -2007.55189316
Atomization energy at 298.15 K (kcal/mol): -2019.891857645
Atomization enthalpy at 298.15 K (kcal/mol): -2031.746757673
Atomization free energy at 298.15 K (kcal/mol): -1866.997407268