Molecule SMILES: CC#CC1(C)OC1C#C
Rotational constants A, B, C (GHz): 1.9269, 1.27715, 0.84655
Dipole moment mu (Debye): 2.1236
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1399.0705
Zero-point vibrational energy (Hartree): 0.131121
Internal energy at 0 K (Hartree): -384.613343
Internal energy at 298.15 K (Hartree): -384.603047
Enthalpy at 298.15 K (Hartree): -384.602103
Free energy at 298.15 K (Hartree): -384.65068
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -1739.708461636
Atomization energy at 298.15 K (kcal/mol): -1748.3580456921
Atomization enthalpy at 298.15 K (kcal/mol): -1757.8409617
Atomization free energy at 298.15 K (kcal/mol): -1627.2538287641