Molecule SMILES: CC(C#C)C(C)(C)CO
Rotational constants A, B, C (GHz): 2.61404, 1.09594, 0.94663
Dipole moment mu (Debye): 1.7647
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1361.9351
Zero-point vibrational energy (Hartree): 0.20164
Internal energy at 0 K (Hartree): -388.258726
Internal energy at 298.15 K (Hartree): -388.247312
Enthalpy at 298.15 K (Hartree): -388.246368
Free energy at 298.15 K (Hartree): -388.294455
Heat capacity at 298.15 K (cal/mol K): 42.561
Atomization energy at 0 K (kcal/mol): -2143.6642428411
Atomization energy at 298.15 K (kcal/mol): -2156.9435882991
Atomization enthalpy at 298.15 K (kcal/mol): -2169.984480337
Atomization free energy at 298.15 K (kcal/mol): -1990.0876901811