Molecule SMILES: CCC(C#C)C(C)CO
Rotational constants A, B, C (GHz): 2.31288, 1.01781, 0.74481
Dipole moment mu (Debye): 0.9924
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1580.8545
Zero-point vibrational energy (Hartree): 0.20238
Internal energy at 0 K (Hartree): -388.259825
Internal energy at 298.15 K (Hartree): -388.248378
Enthalpy at 298.15 K (Hartree): -388.247434
Free energy at 298.15 K (Hartree): -388.296493
Heat capacity at 298.15 K (cal/mol K): 41.525
Atomization energy at 0 K (kcal/mol): -2144.353875232
Atomization energy at 298.15 K (kcal/mol): -2157.6125128931
Atomization enthalpy at 298.15 K (kcal/mol): -2170.653404931
Atomization free energy at 298.15 K (kcal/mol): -1991.3665535231