Molecule SMILES: CC(C)OC(C)CC#C
Rotational constants A, B, C (GHz): 1.96261, 1.14471, 0.82058
Dipole moment mu (Debye): 1.3195
Isotropic polarizability alpha (Bohr^3): 87.89
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1515.1196
Zero-point vibrational energy (Hartree): 0.20109
Internal energy at 0 K (Hartree): -388.264391
Internal energy at 298.15 K (Hartree): -388.252971
Enthalpy at 298.15 K (Hartree): -388.252027
Free energy at 298.15 K (Hartree): -388.301547
Heat capacity at 298.15 K (cal/mol K): 41.456
Atomization energy at 0 K (kcal/mol): -2147.219081326
Atomization energy at 298.15 K (kcal/mol): -2160.49466173
Atomization enthalpy at 298.15 K (kcal/mol): -2173.535553768
Atomization free energy at 298.15 K (kcal/mol): -1994.537984009