Molecule SMILES: CCC(C)(CC#C)OC
Rotational constants A, B, C (GHz): 2.14123, 1.16665, 0.99614
Dipole moment mu (Debye): 1.5503
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1373.0297
Zero-point vibrational energy (Hartree): 0.201263
Internal energy at 0 K (Hartree): -388.254445
Internal energy at 298.15 K (Hartree): -388.243035
Enthalpy at 298.15 K (Hartree): -388.24209
Free energy at 298.15 K (Hartree): -388.290775
Heat capacity at 298.15 K (cal/mol K): 41.718
Atomization energy at 0 K (kcal/mol): -2140.977876812
Atomization energy at 298.15 K (kcal/mol): -2154.2597323061
Atomization enthalpy at 298.15 K (kcal/mol): -2167.299996835
Atomization free energy at 298.15 K (kcal/mol): -1987.7784570611