Molecule SMILES: CC#CCCOC(C)C
Rotational constants A, B, C (GHz): 5.20441, 0.49231, 0.46618
Dipole moment mu (Debye): 1.1103
Isotropic polarizability alpha (Bohr^3): 92.77
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 2434.1557
Zero-point vibrational energy (Hartree): 0.201765
Internal energy at 0 K (Hartree): -388.272852
Internal energy at 298.15 K (Hartree): -388.26086
Enthalpy at 298.15 K (Hartree): -388.259916
Free energy at 298.15 K (Hartree): -388.313166
Heat capacity at 298.15 K (cal/mol K): 40.713
Atomization energy at 0 K (kcal/mol): -2152.5284349751
Atomization energy at 298.15 K (kcal/mol): -2165.4450802311
Atomization enthalpy at 298.15 K (kcal/mol): -2178.485972269
Atomization free energy at 298.15 K (kcal/mol): -2001.8290110801