Molecule SMILES: CC1COC(C)C1C#C
Rotational constants A, B, C (GHz): 2.07484, 1.6302, 1.11071
Dipole moment mu (Debye): 1.4512
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1191.1139
Zero-point vibrational energy (Hartree): 0.181282
Internal energy at 0 K (Hartree): -387.071422
Internal energy at 298.15 K (Hartree): -387.061808
Enthalpy at 298.15 K (Hartree): -387.060864
Free energy at 298.15 K (Hartree): -387.105592
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -2026.471917019
Atomization energy at 298.15 K (kcal/mol): -2039.103673189
Atomization enthalpy at 298.15 K (kcal/mol): -2050.958573217
Atomization free energy at 298.15 K (kcal/mol): -1885.2880396