Molecule SMILES: CC#CCOC(C)C
Rotational constants A, B, C (GHz): 5.79004, 0.72797, 0.67815
Dipole moment mu (Debye): 0.7869
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0443
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1729.4536
Zero-point vibrational energy (Hartree): 0.173198
Internal energy at 0 K (Hartree): -348.978327
Internal energy at 298.15 K (Hartree): -348.96771
Enthalpy at 298.15 K (Hartree): -348.966766
Free energy at 298.15 K (Hartree): -349.015936
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1871.902017612
Atomization energy at 298.15 K (kcal/mol): -1883.0152020021
Atomization enthalpy at 298.15 K (kcal/mol): -1894.277733534
Atomization free energy at 298.15 K (kcal/mol): -1742.0032620491