Molecule SMILES: CC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 3.3874, 2.29011, 1.87065
Dipole moment mu (Debye): 1.0521
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 737.3929
Zero-point vibrational energy (Hartree): 0.097446
Internal energy at 0 K (Hartree): -307.238995
Internal energy at 298.15 K (Hartree): -307.230949
Enthalpy at 298.15 K (Hartree): -307.230004
Free energy at 298.15 K (Hartree): -307.270448
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1312.840444314
Atomization energy at 298.15 K (kcal/mol): -1319.346457626
Atomization enthalpy at 298.15 K (kcal/mol): -1326.458017123
Atomization free energy at 298.15 K (kcal/mol): -1228.318747068