Molecule SMILES: COC(C)C#CC
Rotational constants A, B, C (GHz): 5.84912, 1.21803, 1.05548
Dipole moment mu (Debye): 0.9536
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1146.8825
Zero-point vibrational energy (Hartree): 0.145042
Internal energy at 0 K (Hartree): -309.684571
Internal energy at 298.15 K (Hartree): -309.675226
Enthalpy at 298.15 K (Hartree): -309.674282
Free energy at 298.15 K (Hartree): -309.72018
Heat capacity at 298.15 K (cal/mol K): 30.902
Atomization energy at 0 K (kcal/mol): -1591.75815467
Atomization energy at 298.15 K (kcal/mol): -1601.003244767
Atomization enthalpy at 298.15 K (kcal/mol): -1610.487415793
Atomization free energy at 298.15 K (kcal/mol): -1483.102461284