Molecule SMILES: CC(C)(CCC#C)CO
Rotational constants A, B, C (GHz): 3.66607, 0.70949, 0.69056
Dipole moment mu (Debye): 1.4129
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1727.5604
Zero-point vibrational energy (Hartree): 0.201898
Internal energy at 0 K (Hartree): -388.260107
Internal energy at 298.15 K (Hartree): -388.248657
Enthalpy at 298.15 K (Hartree): -388.247712
Free energy at 298.15 K (Hartree): -388.296689
Heat capacity at 298.15 K (cal/mol K): 41.921
Atomization energy at 0 K (kcal/mol): -2144.5308327701
Atomization energy at 298.15 K (kcal/mol): -2157.787587904
Atomization enthalpy at 298.15 K (kcal/mol): -2170.827852433
Atomization free energy at 298.15 K (kcal/mol): -1991.4895452871