Molecule SMILES: CC#CC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.50542, 1.00709, 0.79363
Dipole moment mu (Debye): 1.5845
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1479.4582
Zero-point vibrational energy (Hartree): 0.132209
Internal energy at 0 K (Hartree): -384.59825
Internal energy at 298.15 K (Hartree): -384.588184
Enthalpy at 298.15 K (Hartree): -384.58724
Free energy at 298.15 K (Hartree): -384.63536
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1730.2374682991
Atomization energy at 298.15 K (kcal/mol): -1739.0313794251
Atomization enthalpy at 298.15 K (kcal/mol): -1748.514295433
Atomization free energy at 298.15 K (kcal/mol): -1617.6403908841