Molecule SMILES: COC(C)CC#CC
Rotational constants A, B, C (GHz): 3.49415, 0.9855, 0.8095
Dipole moment mu (Debye): 1.1026
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1475.1346
Zero-point vibrational energy (Hartree): 0.173421
Internal energy at 0 K (Hartree): -348.977834
Internal energy at 298.15 K (Hartree): -348.96717
Enthalpy at 298.15 K (Hartree): -348.966226
Free energy at 298.15 K (Hartree): -349.015811
Heat capacity at 298.15 K (cal/mol K): 35.815
Atomization energy at 0 K (kcal/mol): -1871.592655675
Atomization energy at 298.15 K (kcal/mol): -1882.676347142
Atomization enthalpy at 298.15 K (kcal/mol): -1893.938878674
Atomization free energy at 298.15 K (kcal/mol): -1741.924823424