Molecule SMILES: CC1COC(C)(C1)C#C
Rotational constants A, B, C (GHz): 2.55546, 1.22689, 1.10899
Dipole moment mu (Debye): 1.6184
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1251.2586
Zero-point vibrational energy (Hartree): 0.180599
Internal energy at 0 K (Hartree): -387.072233
Internal energy at 298.15 K (Hartree): -387.062498
Enthalpy at 298.15 K (Hartree): -387.061554
Free energy at 298.15 K (Hartree): -387.106793
Heat capacity at 298.15 K (cal/mol K): 36.74
Atomization energy at 0 K (kcal/mol): -2026.980826818
Atomization energy at 298.15 K (kcal/mol): -2039.536654399
Atomization enthalpy at 298.15 K (kcal/mol): -2051.391554427
Atomization free energy at 298.15 K (kcal/mol): -1886.041677909