Molecule SMILES: CCC(OC(C)C)C#C
Rotational constants A, B, C (GHz): 1.73906, 1.19957, 0.85273
Dipole moment mu (Debye): 0.8008
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1517.2038
Zero-point vibrational energy (Hartree): 0.201408
Internal energy at 0 K (Hartree): -388.262574
Internal energy at 298.15 K (Hartree): -388.251131
Enthalpy at 298.15 K (Hartree): -388.250187
Free energy at 298.15 K (Hartree): -388.29973
Heat capacity at 298.15 K (cal/mol K): 41.321
Atomization energy at 0 K (kcal/mol): -2146.078897473
Atomization energy at 298.15 K (kcal/mol): -2159.34004517
Atomization enthalpy at 298.15 K (kcal/mol): -2172.380937208
Atomization free energy at 298.15 K (kcal/mol): -1993.397800156