Molecule SMILES: CCOCC#CC(C)C
Rotational constants A, B, C (GHz): 4.88091, 0.46829, 0.4611
Dipole moment mu (Debye): 0.792
Isotropic polarizability alpha (Bohr^3): 94.25
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 2543.9685
Zero-point vibrational energy (Hartree): 0.202225
Internal energy at 0 K (Hartree): -388.263927
Internal energy at 298.15 K (Hartree): -388.252166
Enthalpy at 298.15 K (Hartree): -388.251222
Free energy at 298.15 K (Hartree): -388.304229
Heat capacity at 298.15 K (cal/mol K): 40.352
Atomization energy at 0 K (kcal/mol): -2146.9279171501
Atomization energy at 298.15 K (kcal/mol): -2159.989516985
Atomization enthalpy at 298.15 K (kcal/mol): -2173.030409023
Atomization free energy at 298.15 K (kcal/mol): -1996.220963147