Molecule SMILES: CCC1OC1C#CC#C
Rotational constants A, B, C (GHz): 3.48655, 0.72053, 0.63113
Dipole moment mu (Debye): 1.717
Isotropic polarizability alpha (Bohr^3): 93.13
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1754.3478
Zero-point vibrational energy (Hartree): 0.132776
Internal energy at 0 K (Hartree): -384.618307
Internal energy at 298.15 K (Hartree): -384.608675
Enthalpy at 298.15 K (Hartree): -384.607731
Free energy at 298.15 K (Hartree): -384.653622
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1742.8234163121
Atomization energy at 298.15 K (kcal/mol): -1751.889666344
Atomization enthalpy at 298.15 K (kcal/mol): -1761.372582352
Atomization free energy at 298.15 K (kcal/mol): -1629.099960242