Molecule SMILES: CC(C)(C)C#CCO
Rotational constants A, B, C (GHz): 3.91442, 0.87561, 0.85492
Dipole moment mu (Debye): 1.2816
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1470.3465
Zero-point vibrational energy (Hartree): 0.173578
Internal energy at 0 K (Hartree): -348.978277
Internal energy at 298.15 K (Hartree): -348.967804
Enthalpy at 298.15 K (Hartree): -348.96686
Free energy at 298.15 K (Hartree): -349.014457
Heat capacity at 298.15 K (cal/mol K): 36.963
Atomization energy at 0 K (kcal/mol): -1871.870642162
Atomization energy at 298.15 K (kcal/mol): -1883.0741878481
Atomization enthalpy at 298.15 K (kcal/mol): -1894.33671938
Atomization free energy at 298.15 K (kcal/mol): -1741.0751762381