Molecule SMILES: C#CCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.25835, 1.1939, 0.85137
Dipole moment mu (Debye): 1.4506
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1340.2647
Zero-point vibrational energy (Hartree): 0.132549
Internal energy at 0 K (Hartree): -384.591909
Internal energy at 298.15 K (Hartree): -384.582428
Enthalpy at 298.15 K (Hartree): -384.581484
Free energy at 298.15 K (Hartree): -384.626764
Heat capacity at 298.15 K (cal/mol K): 34.496
Atomization energy at 0 K (kcal/mol): -1726.2584337301
Atomization energy at 298.15 K (kcal/mol): -1735.4194376211
Atomization enthalpy at 298.15 K (kcal/mol): -1744.902353629
Atomization free energy at 298.15 K (kcal/mol): -1612.2463235201